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/H91-fa25e18d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-fa25e18d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H91-fa25e18d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-fa25e18d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H91-fa25e18d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-fa25e18d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H91-fa25e18d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-fa25e18d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H91-fa25e18d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-fa25e18d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H91-fa25e18d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-fa25e18d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H91-fa25e18d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-fa25e18d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H91-fa25e18d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-fa25e18d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H91-fa25e18d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-fa25e18d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H91-fa25e18d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-fa25e18d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -324.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743073 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.251 local terms energy: -116.948623 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -337.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333798 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.336 local terms energy: -95.116088 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -322.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559233 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.028 local terms energy: -98.123025 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -345.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839380 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.432 local terms energy: -105.158238 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568060 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.093 local terms energy: -104.171713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.037 (S_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: -262.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016314 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.073 local terms energy: -104.821260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 18.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -232.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232973 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.146 local terms energy: -96.042118 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.144 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -267.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655642 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -79.265 Base-Backbone interact. energy: -1.015 local terms energy: -113.027812 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -269.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261393 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.395 local terms energy: -85.459861 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 16.445 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585455 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.702 local terms energy: -101.095698 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 13.857 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -364.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209860 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.063 local terms energy: -123.428238 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749431 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.188 local terms energy: -112.881885 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -345.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041528 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.256 local terms energy: -105.578696 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666461 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.353 local terms energy: -113.228192 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022435 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.140 local terms energy: -99.001852 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -385.278658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.329900 (E_RNA) where: Base-Base interactions energy: -285.744 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.145 local terms energy: -114.224121 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -267.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.164114 (E_RNA) where: Base-Base interactions energy: -186.810 where: short stacking energy: -59.040 Base-Backbone interact. energy: 1.207 local terms energy: -94.204815 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 11.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -392.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174908 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.292 local terms energy: -109.129052 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 7.861 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492884 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.071 local terms energy: -94.168924 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 23.666 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -337.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.656482 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.306 local terms energy: -91.339748 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771803 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.443 local terms energy: -128.218131 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 6.930 (S_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: -369.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555265 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.268 local terms energy: -114.961766 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.023 (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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695084 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.659 local terms energy: -108.729842 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369248 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.336 local terms energy: -115.049583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -404.769867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.769867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.464434 (E_RNA) where: Base-Base interactions energy: -298.106 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.269 local terms energy: -122.089920 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 15.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -396.764602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.935797 (E_RNA) where: Base-Base interactions energy: -307.670 where: short stacking energy: -113.031 Base-Backbone interact. energy: 1.400 local terms energy: -94.748466 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -431.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601335 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.223 local terms energy: -122.750455 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -327.712389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.712389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.342315 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.937 local terms energy: -91.048543 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 18.630 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126200 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.502 local terms energy: -101.742462 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598919 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.294 local terms energy: -97.608111 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -415.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032246 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.616 local terms energy: -119.917884 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849025 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.721 local terms energy: -118.883500 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 13.455 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936764 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.890 local terms energy: -123.021894 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -440.585100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.015135 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.460 local terms energy: -128.949484 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668395 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.672 local terms energy: -122.720025 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -466.055604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.055604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992074 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.470 local terms energy: -128.072661 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -411.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.479585 (E_RNA) where: Base-Base interactions energy: -310.026 where: short stacking energy: -105.920 Base-Backbone interact. energy: -0.176 local terms energy: -112.683527 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -353.279413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.279413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.185533 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.519 local terms energy: -99.585140 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 14.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -366.992824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.993677 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -110.505 Base-Backbone interact. energy: -1.169 local terms energy: -112.416082 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -330.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355357 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.384 local terms energy: -102.438444 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 13.380 (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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111295 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.572 local terms energy: -128.385500 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 6.071 (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: 6 Temperature: 0.950000 Total energy: -399.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326054 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.050 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -456.831728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.831728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427410 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.556 local terms energy: -125.567189 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 13.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828913 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.211 local terms energy: -116.611632 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -484.054455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839336 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.687 local terms energy: -130.041997 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -423.870934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.870934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.760976 (E_RNA) where: Base-Base interactions energy: -320.136 where: short stacking energy: -118.908 Base-Backbone interact. energy: -1.097 local terms energy: -112.528712 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 9.890 (S_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: 6 Temperature: 1.250000 Total energy: -346.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.416267 (E_RNA) where: Base-Base interactions energy: -256.896 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.516 local terms energy: -104.004208 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -27.992 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: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -427.273643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.219787 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.221 local terms energy: -121.441168 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662041 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -96.654 Base-Backbone interact. energy: 5.630 local terms energy: -118.856888 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956737 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.432 local terms energy: -125.671065 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -482.139135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.139135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783179 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.445 local terms energy: -129.846529 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 13.644 (S_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: 7 Temperature: 1.000000 Total energy: -403.442295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605283 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.155 local terms energy: -114.646348 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -472.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.207415 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.275 local terms energy: -120.163488 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488207 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.244 local terms energy: -128.877163 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -441.361256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.361256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.429066 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -121.340 Base-Backbone interact. energy: 0.452 local terms energy: -100.930060 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -432.727707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.727707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.214402 (E_RNA) where: Base-Base interactions energy: -303.611 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.463 local terms energy: -136.140488 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -430.754341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.754341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.525735 (E_RNA) where: Base-Base interactions energy: -317.589 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.346 local terms energy: -117.590900 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946283 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -115.918 Base-Backbone interact. energy: 6.989 local terms energy: -116.922534 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 17.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -468.372189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.372189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891984 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.102 local terms energy: -127.453105 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 15.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491522 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.795 local terms energy: -124.711360 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.051918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953801 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.358 local terms energy: -135.189900 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 4.902 (S_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: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (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: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466096 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.444 local terms energy: -137.773251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -430.650265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.650265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.912573 (E_RNA) where: Base-Base interactions energy: -326.045 where: short stacking energy: -123.202 Base-Backbone interact. energy: -0.518 local terms energy: -109.645086 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -437.451844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.451844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.408179 (E_RNA) where: Base-Base interactions energy: -319.908 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.355 local terms energy: -125.144988 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -450.779898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.779898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.571705 (E_RNA) where: Base-Base interactions energy: -328.237 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.174 local terms energy: -126.159955 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -411.788979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.788979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.047465 (E_RNA) where: Base-Base interactions energy: -309.390 where: short stacking energy: -115.624 Base-Backbone interact. energy: 1.480 local terms energy: -118.137757 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -478.317777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.317777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.491650 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.628 local terms energy: -140.262297 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 12.174 (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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -505.930038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315340 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.546 local terms energy: -138.822192 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583688 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.342 local terms energy: -136.848890 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -534.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834268 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.215 local terms energy: -148.462294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604105 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.389 local terms energy: -111.922770 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -468.318602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.318602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.956948 (E_RNA) where: Base-Base interactions energy: -351.319 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.706 local terms energy: -118.931420 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.386961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851475 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.393 local terms energy: -118.211020 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -457.163509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.163509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.728902 (E_RNA) where: Base-Base interactions energy: -326.330 where: short stacking energy: -128.053 Base-Backbone interact. energy: 0.399 local terms energy: -140.798377 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -441.343552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.343552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.087713 (E_RNA) where: Base-Base interactions energy: -328.143 where: short stacking energy: -127.707 Base-Backbone interact. energy: -0.012 local terms energy: -116.933224 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -403.300132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.300132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.912382 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -103.438 Base-Backbone interact. energy: -0.065 local terms energy: -107.864654 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -503.159429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261482 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.772 local terms energy: -141.083206 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -472.114975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.114975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.562750 (E_RNA) where: Base-Base interactions energy: -342.364 where: short stacking energy: -132.811 Base-Backbone interact. energy: 0.886 local terms energy: -142.084537 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 11.448 (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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -527.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782986 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.542 local terms energy: -139.438562 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -480.531353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646771 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.585 local terms energy: -125.196800 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.661 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -500.730918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.730918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.176645 (E_RNA) where: Base-Base interactions energy: -367.010 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.601 local terms energy: -140.564845 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -394.150817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.150817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.282551 (E_RNA) where: Base-Base interactions energy: -293.444 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.811 local terms energy: -106.027827 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 6.132 (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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -463.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.960994 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -137.879 Base-Backbone interact. energy: -1.025 local terms energy: -110.673636 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -456.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219195 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.466 local terms energy: -126.675387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -454.264880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.264880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.921809 (E_RNA) where: Base-Base interactions energy: -345.128 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.189 local terms energy: -114.604637 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 5.657 (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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -406.315725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.315725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.214832 (E_RNA) where: Base-Base interactions energy: -302.777 where: short stacking energy: -120.174 Base-Backbone interact. energy: 3.362 local terms energy: -115.799015 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 8.899 (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: 11 Temperature: 0.900000 Total energy: -508.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365258 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.639 local terms energy: -142.848323 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -554.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447401 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.229 local terms energy: -150.247028 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.396 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -456.742277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.742277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.914545 (E_RNA) where: Base-Base interactions energy: -331.014 where: short stacking energy: -128.562 Base-Backbone interact. energy: 0.688 local terms energy: -139.588428 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -505.465331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.465331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.817147 (E_RNA) where: Base-Base interactions energy: -370.263 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.463 local terms energy: -139.091564 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -478.928270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.928270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.094640 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -130.285 Base-Backbone interact. energy: -0.293 local terms energy: -128.345672 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -467.365970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.365970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.728120 (E_RNA) where: Base-Base interactions energy: -354.369 where: short stacking energy: -136.469 Base-Backbone interact. energy: 0.130 local terms energy: -122.589330 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 9.362 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -389.894741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.849652 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -107.298 Base-Backbone interact. energy: 1.653 local terms energy: -120.331882 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -452.464318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.464318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.191149 (E_RNA) where: Base-Base interactions energy: -339.602 where: short stacking energy: -125.159 Base-Backbone interact. energy: -0.206 local terms energy: -118.382461 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 5.727 (S_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: 11 Temperature: 1.300000 Total energy: -460.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486459 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.110 local terms energy: -124.525084 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 9.520 (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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -415.497733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.497733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.233483 (E_RNA) where: Base-Base interactions energy: -305.106 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.189 local terms energy: -114.938873 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -554.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541637 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.390 local terms energy: -149.903045 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -492.063792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.063792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421160 (E_RNA) where: Base-Base interactions energy: -363.108 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.594 local terms energy: -138.718683 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 10.357 (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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -510.240873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.240873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.953620 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.863 local terms energy: -140.645549 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -452.610422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.610422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.180519 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -118.245 Base-Backbone interact. energy: 0.317 local terms energy: -143.050315 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 14.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -511.855039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.855039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.005520 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.488 local terms energy: -121.442279 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -482.245660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.245660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.743130 (E_RNA) where: Base-Base interactions energy: -356.712 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.404 local terms energy: -135.627079 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 10.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -463.489254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.489254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.004490 (E_RNA) where: Base-Base interactions energy: -334.357 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.078 local terms energy: -133.569647 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.949 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: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -393.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.891396 (E_RNA) where: Base-Base interactions energy: -290.198 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.047 local terms energy: -113.646813 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 9.944 (S_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: 12 Temperature: 1.300000 Total energy: -442.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786629 (E_RNA) where: Base-Base interactions energy: -324.843 where: short stacking energy: -122.437 Base-Backbone interact. energy: 1.134 local terms energy: -126.077630 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -424.553606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.553606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.062342 (E_RNA) where: Base-Base interactions energy: -309.886 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.025 local terms energy: -119.151340 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -554.974126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999623 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.347 local terms energy: -153.754539 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -529.588464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.588464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.607495 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.928 local terms energy: -143.328502 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 6.019 (S_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: -488.249323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.249323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.601524 (E_RNA) where: Base-Base interactions energy: -354.665 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.096 local terms energy: -141.840592 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -529.783457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.783457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258160 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -149.451 Base-Backbone interact. energy: 3.053 local terms energy: -126.927472 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -43.613 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -446.095005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.095005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.215715 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -135.474 Base-Backbone interact. energy: -1.624 local terms energy: -117.412801 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 17.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -484.279850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.279850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.062427 (E_RNA) where: Base-Base interactions energy: -353.421 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.578 local terms energy: -139.063631 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 8.783 (S_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: 13 Temperature: 1.200000 Total energy: -463.477835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.477835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.678779 (E_RNA) where: Base-Base interactions energy: -344.333 where: short stacking energy: -133.845 Base-Backbone interact. energy: -0.315 local terms energy: -126.031046 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 7.201 (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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410847 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.270 local terms energy: -125.506356 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -363.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985852 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.341 local terms energy: -100.750462 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 8.144 (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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -426.814240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.814240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.041397 (E_RNA) where: Base-Base interactions energy: -321.375 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.357 local terms energy: -114.309132 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 9.227 (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: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -552.537433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089504 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -154.832 Base-Backbone interact. energy: -1.337 local terms energy: -151.489239 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 4.552 (S_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: 14 Temperature: 0.950000 Total energy: -524.674377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.674377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.537827 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.392 local terms energy: -148.210772 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 4.863 (S_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: 14 Temperature: 1.000000 Total energy: -539.324134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.324134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.163877 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.210 local terms energy: -146.237503 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -478.151018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.340057 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.548 local terms energy: -122.044133 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -481.103396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.103396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.414359 (E_RNA) where: Base-Base interactions energy: -347.328 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.008 local terms energy: -139.078670 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 5.311 (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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -464.125747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.175283 (E_RNA) where: Base-Base interactions energy: -341.680 where: short stacking energy: -130.187 Base-Backbone interact. energy: -1.902 local terms energy: -137.186173 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 16.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -474.541869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.541869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.372596 (E_RNA) where: Base-Base interactions energy: -344.683 where: short stacking energy: -126.778 Base-Backbone interact. energy: -0.657 local terms energy: -137.032511 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -452.985503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.985503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.848961 (E_RNA) where: Base-Base interactions energy: -337.661 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.733 local terms energy: -121.454823 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -427.373030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.373030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.774837 (E_RNA) where: Base-Base interactions energy: -324.103 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.672 local terms energy: -109.000132 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -347.436082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.436082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.732142 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.569 local terms energy: -93.141698 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 7.296 (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: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -555.271892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455257 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.261 local terms energy: -152.217794 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -550.120416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.120416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.323469 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.662 local terms energy: -156.209698 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -517.530746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.530746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.500999 (E_RNA) where: Base-Base interactions energy: -371.648 where: short stacking energy: -142.644 Base-Backbone interact. energy: -0.227 local terms energy: -150.626292 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 4.970 (S_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: 15 Temperature: 1.050000 Total energy: -503.531744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.531744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.547810 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.045 local terms energy: -138.055526 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.508040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.508040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.027808 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.395 local terms energy: -122.269195 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 8.520 (S_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: 15 Temperature: 1.150000 Total energy: -469.781369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.781369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.204795 (E_RNA) where: Base-Base interactions energy: -344.463 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.271 local terms energy: -134.149170 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -437.109775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.109775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.778688 (E_RNA) where: Base-Base interactions energy: -310.929 where: short stacking energy: -116.644 Base-Backbone interact. energy: -1.270 local terms energy: -138.579760 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 13.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -459.939540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.939540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.027288 (E_RNA) where: Base-Base interactions energy: -348.781 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.238 local terms energy: -116.770626 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -429.997606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.997606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.225233 (E_RNA) where: Base-Base interactions energy: -320.262 where: short stacking energy: -121.418 Base-Backbone interact. energy: 0.833 local terms energy: -116.795872 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -332.412757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.412757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.219320 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.822 local terms energy: -103.782316 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -542.487084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.487084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.351747 (E_RNA) where: Base-Base interactions energy: -400.744 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.700 local terms energy: -142.907949 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 1.865 (S_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: 16 Temperature: 0.950000 Total energy: -544.918951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.918951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.342615 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.149 local terms energy: -134.683578 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -517.528119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.528119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149224 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.670 local terms energy: -138.265120 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -502.099443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.099443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.651948 (E_RNA) where: Base-Base interactions energy: -358.683 where: short stacking energy: -136.583 Base-Backbone interact. energy: -1.114 local terms energy: -148.854998 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -472.721243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.721243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.512310 (E_RNA) where: Base-Base interactions energy: -347.847 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.758 local terms energy: -130.907421 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 6.791 (S_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: 16 Temperature: 1.150000 Total energy: -470.448221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.448221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.907843 (E_RNA) where: Base-Base interactions energy: -343.178 where: short stacking energy: -121.727 Base-Backbone interact. energy: -0.461 local terms energy: -133.268977 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -465.740392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.740392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.613306 (E_RNA) where: Base-Base interactions energy: -351.368 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.397 local terms energy: -119.848042 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -417.048626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.048626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.147166 (E_RNA) where: Base-Base interactions energy: -320.003 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.285 local terms energy: -108.858972 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 12.099 (S_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: 16 Temperature: 1.300000 Total energy: -440.724267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.724267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.488013 (E_RNA) where: Base-Base interactions energy: -325.787 where: short stacking energy: -132.252 Base-Backbone interact. energy: 2.933 local terms energy: -123.633374 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -33.014 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: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -299.153914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.153914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.138932 (E_RNA) where: Base-Base interactions energy: -219.573 where: short stacking energy: -79.526 Base-Backbone interact. energy: -1.829 local terms energy: -97.736750 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 19.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -545.881055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.881055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.093843 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.474 local terms energy: -156.598023 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 3.213 (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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -555.104868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.104868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598400 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.106 local terms energy: -140.166836 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -41.698 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: 17 Temperature: 1.000000 Total energy: -520.225056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884515 (E_RNA) where: Base-Base interactions energy: -379.857 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.708 local terms energy: -147.320317 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 7.659 (S_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: 17 Temperature: 1.050000 Total energy: -492.905654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.905654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.543003 (E_RNA) where: Base-Base interactions energy: -367.119 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.958 local terms energy: -134.466676 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -473.182494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.182494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.575594 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -139.735 Base-Backbone interact. energy: 1.642 local terms energy: -130.500797 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -476.876936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.876936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.670249 (E_RNA) where: Base-Base interactions energy: -338.745 where: short stacking energy: -129.753 Base-Backbone interact. energy: 0.563 local terms energy: -146.488275 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 7.793 (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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -444.688204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.688204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.299839 (E_RNA) where: Base-Base interactions energy: -334.435 where: short stacking energy: -116.612 Base-Backbone interact. energy: 3.984 local terms energy: -118.848574 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -450.636751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.636751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.351396 (E_RNA) where: Base-Base interactions energy: -325.778 where: short stacking energy: -114.536 Base-Backbone interact. energy: -0.180 local terms energy: -129.393463 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -414.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.211137 (E_RNA) where: Base-Base interactions energy: -314.997 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.868 local terms energy: -114.346705 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 15.823 (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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -361.517150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.517150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388409 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.761 local terms energy: -109.688919 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -554.922366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607053 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.130 local terms energy: -138.165109 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -538.793476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.793476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.848573 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.530 local terms energy: -134.499014 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 4.055 (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: 18 Temperature: 1.000000 Total energy: -517.895913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.895913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.750690 (E_RNA) where: Base-Base interactions energy: -384.465 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.822 local terms energy: -138.463561 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -491.109570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.109570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.238408 (E_RNA) where: Base-Base interactions energy: -369.468 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.392 local terms energy: -127.378979 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 6.129 (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: 18 Temperature: 1.100000 Total energy: -497.952848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.952848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.661369 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -136.397 Base-Backbone interact. energy: -0.322 local terms energy: -131.643948 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -469.132064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.132064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.732345 (E_RNA) where: Base-Base interactions energy: -343.767 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.526 local terms energy: -133.438813 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 8.600 (S_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: -457.532141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.532141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.852304 (E_RNA) where: Base-Base interactions energy: -340.944 where: short stacking energy: -139.258 Base-Backbone interact. energy: 1.888 local terms energy: -127.796736 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -445.378364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.378364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.058220 (E_RNA) where: Base-Base interactions energy: -340.216 where: short stacking energy: -136.851 Base-Backbone interact. energy: -0.319 local terms energy: -117.524031 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -378.326612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.326612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.788976 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -110.272 Base-Backbone interact. energy: -1.288 local terms energy: -105.515054 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 15.462 (S_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: 18 Temperature: 1.350000 Total energy: -392.185643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.678190 (E_RNA) where: Base-Base interactions energy: -304.803 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.552 local terms energy: -101.322887 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -4.570 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -568.321198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.633909 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.276 local terms energy: -146.195411 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -522.893160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.893160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.220609 (E_RNA) where: Base-Base interactions energy: -373.165 where: short stacking energy: -135.659 Base-Backbone interact. energy: -1.483 local terms energy: -156.572246 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -541.458345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.458345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.427586 (E_RNA) where: Base-Base interactions energy: -396.425 where: short stacking energy: -150.335 Base-Backbone interact. energy: -1.278 local terms energy: -148.725225 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -501.594452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.594452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.521530 (E_RNA) where: Base-Base interactions energy: -364.928 where: short stacking energy: -134.680 Base-Backbone interact. energy: -1.062 local terms energy: -137.531982 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 1.927 (S_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: 19 Temperature: 1.100000 Total energy: -488.601932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.601932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.149109 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.224 local terms energy: -137.544992 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 6.547 (S_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: 19 Temperature: 1.150000 Total energy: -464.462593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.462593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.265743 (E_RNA) where: Base-Base interactions energy: -336.719 where: short stacking energy: -132.654 Base-Backbone interact. energy: 1.482 local terms energy: -138.028486 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -455.326831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.326831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.374484 (E_RNA) where: Base-Base interactions energy: -329.427 where: short stacking energy: -116.485 Base-Backbone interact. energy: -0.752 local terms energy: -129.195738 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -458.889021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.889021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.858866 (E_RNA) where: Base-Base interactions energy: -344.339 where: short stacking energy: -135.556 Base-Backbone interact. energy: 0.552 local terms energy: -131.637689 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 15.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -360.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531090 (E_RNA) where: Base-Base interactions energy: -272.698 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.821 local terms energy: -106.012984 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 18.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -393.567346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.567346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.837910 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -113.841 Base-Backbone interact. energy: -0.174 local terms energy: -108.058386 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 19.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -580.455875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.455875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.878675 (E_RNA) where: Base-Base interactions energy: -423.878 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.427 local terms energy: -156.573057 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -43.891 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: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -546.974568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.974568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962382 (E_RNA) where: Base-Base interactions energy: -397.473 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.947 local terms energy: -153.542485 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 4.988 (S_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: 20 Temperature: 1.000000 Total energy: -508.242446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.242446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.240450 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.093 local terms energy: -146.074679 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -536.054897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.054897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.770589 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.716 local terms energy: -153.181452 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -489.476551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.476551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.902570 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -127.402 Base-Backbone interact. energy: -0.112 local terms energy: -132.422921 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -476.348358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.348358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.530592 (E_RNA) where: Base-Base interactions energy: -339.852 where: short stacking energy: -127.223 Base-Backbone interact. energy: -0.076 local terms energy: -141.602607 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -447.815290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.815290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.722504 (E_RNA) where: Base-Base interactions energy: -336.540 where: short stacking energy: -138.146 Base-Backbone interact. energy: -1.124 local terms energy: -119.059305 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 8.907 (S_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: 20 Temperature: 1.250000 Total energy: -446.854653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.854653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.010395 (E_RNA) where: Base-Base interactions energy: -344.367 where: short stacking energy: -120.441 Base-Backbone interact. energy: 0.844 local terms energy: -105.487970 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -427.758004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.758004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.826546 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -128.267 Base-Backbone interact. energy: -0.590 local terms energy: -114.285465 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 14.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -375.078667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.078667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.793857 (E_RNA) where: Base-Base interactions energy: -278.366 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.752 local terms energy: -113.675556 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 17.715 (S_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: 21 Temperature: 0.900000 Total energy: -578.845285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.845285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.171575 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.516 local terms energy: -157.773780 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -44.809 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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -525.417096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.417096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.746045 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -147.612 Base-Backbone interact. energy: 0.706 local terms energy: -143.025636 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -529.347123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.347123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.958296 (E_RNA) where: Base-Base interactions energy: -387.087 where: short stacking energy: -149.986 Base-Backbone interact. energy: -1.315 local terms energy: -144.556212 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 3.611 (S_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: 21 Temperature: 1.050000 Total energy: -512.983736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.983736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.354965 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -136.294 Base-Backbone interact. energy: 0.935 local terms energy: -143.292915 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -496.803400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.803400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.769877 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.145 local terms energy: -123.474050 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 3.966 (S_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: -472.081542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.081542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.298922 (E_RNA) where: Base-Base interactions energy: -352.912 where: short stacking energy: -130.588 Base-Backbone interact. energy: -1.345 local terms energy: -124.041270 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -435.168981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.168981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.371925 (E_RNA) where: Base-Base interactions energy: -322.001 where: short stacking energy: -123.223 Base-Backbone interact. energy: 1.206 local terms energy: -125.576914 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 11.203 (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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -438.841384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.841384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.418510 (E_RNA) where: Base-Base interactions energy: -321.988 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.942 local terms energy: -126.487900 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -433.407992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.407992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.390333 (E_RNA) where: Base-Base interactions energy: -312.481 where: short stacking energy: -109.477 Base-Backbone interact. energy: 3.743 local terms energy: -128.652555 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -358.025278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.025278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.464716 (E_RNA) where: Base-Base interactions energy: -270.097 where: short stacking energy: -107.237 Base-Backbone interact. energy: 0.232 local terms energy: -109.600301 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 21.439 (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: 22 Temperature: 0.900000 Total energy: -582.824133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.131133 (E_RNA) where: Base-Base interactions energy: -427.008 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.498 local terms energy: -155.625853 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -527.651474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.651474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008054 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -150.166 Base-Backbone interact. energy: 0.847 local terms energy: -150.648595 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -527.485580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.485580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.818369 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -152.476 Base-Backbone interact. energy: -1.602 local terms energy: -142.516344 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -528.992228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.992228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851668 (E_RNA) where: Base-Base interactions energy: -385.971 where: short stacking energy: -149.076 Base-Backbone interact. energy: -1.433 local terms energy: -144.447968 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 2.859 (S_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: -480.487837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.487837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.722111 (E_RNA) where: Base-Base interactions energy: -349.213 where: short stacking energy: -130.882 Base-Backbone interact. energy: -0.111 local terms energy: -136.398333 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -486.368342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.368342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.054225 (E_RNA) where: Base-Base interactions energy: -365.922 where: short stacking energy: -134.832 Base-Backbone interact. energy: -0.635 local terms energy: -121.496540 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -429.208630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.208630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.622371 (E_RNA) where: Base-Base interactions energy: -328.997 where: short stacking energy: -128.476 Base-Backbone interact. energy: 0.410 local terms energy: -114.035085 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 13.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -521.073022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.073022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.576432 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.067 local terms energy: -131.103382 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -437.016099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.016099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.557207 (E_RNA) where: Base-Base interactions energy: -327.828 where: short stacking energy: -127.808 Base-Backbone interact. energy: 2.214 local terms energy: -115.943515 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -346.923611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.923611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.773939 (E_RNA) where: Base-Base interactions energy: -250.190 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.845 local terms energy: -113.739131 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 17.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -582.421906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.421906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.495951 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -161.663 Base-Backbone interact. energy: 0.938 local terms energy: -156.465427 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -527.844536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.844536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.236575 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.127 local terms energy: -142.697928 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -521.802377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.802377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.484601 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.897 local terms energy: -151.457025 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 8.682 (S_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: 23 Temperature: 1.050000 Total energy: -518.530280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.530280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.031849 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.479 local terms energy: -140.683936 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 4.502 (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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -478.024805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.024805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.311743 (E_RNA) where: Base-Base interactions energy: -356.828 where: short stacking energy: -136.147 Base-Backbone interact. energy: 1.046 local terms energy: -128.528852 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 6.287 (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: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -458.859345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.859345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.289079 (E_RNA) where: Base-Base interactions energy: -344.527 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.936 local terms energy: -127.826574 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 14.430 (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: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -465.911842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.911842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.659822 (E_RNA) where: Base-Base interactions energy: -332.737 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.003 local terms energy: -135.919157 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 2.748 (S_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: 23 Temperature: 1.250000 Total energy: -519.361403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.361403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810079 (E_RNA) where: Base-Base interactions energy: -391.673 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.006 local terms energy: -128.131266 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -431.145678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.145678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.902796 (E_RNA) where: Base-Base interactions energy: -323.074 where: short stacking energy: -113.130 Base-Backbone interact. energy: -0.006 local terms energy: -113.822271 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -354.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.317144 (E_RNA) where: Base-Base interactions energy: -262.126 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.758 local terms energy: -109.433474 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 18.089 (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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -584.831730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.831730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.311950 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.763 local terms energy: -155.333415 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -525.459761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.459761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679842 (E_RNA) where: Base-Base interactions energy: -384.495 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.051 local terms energy: -143.133707 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -527.787853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.787853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.017136 (E_RNA) where: Base-Base interactions energy: -386.301 where: short stacking energy: -145.067 Base-Backbone interact. energy: -1.490 local terms energy: -142.225628 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 2.229 (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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -524.287152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.294325 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.814 local terms energy: -142.705172 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -476.802263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.558719 (E_RNA) where: Base-Base interactions energy: -350.099 where: short stacking energy: -138.941 Base-Backbone interact. energy: -1.217 local terms energy: -135.600573 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 9.756 (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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -466.362802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.362802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.019939 (E_RNA) where: Base-Base interactions energy: -341.419 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.460 local terms energy: -135.140671 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 10.657 (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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -544.569387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.022706 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.002 local terms energy: -137.247512 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -42.209 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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -469.056584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.839750 (E_RNA) where: Base-Base interactions energy: -342.399 where: short stacking energy: -144.946 Base-Backbone interact. energy: -0.018 local terms energy: -135.423237 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -421.055426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.055426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.321065 (E_RNA) where: Base-Base interactions energy: -322.425 where: short stacking energy: -122.438 Base-Backbone interact. energy: 1.392 local terms energy: -104.288614 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 4.266 (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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -340.181422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.961036 (E_RNA) where: Base-Base interactions energy: -261.485 where: short stacking energy: -103.810 Base-Backbone interact. energy: -0.782 local terms energy: -102.856340 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 23.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -592.763989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014912 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.625 local terms energy: -161.336462 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -518.778438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.778438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.186211 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -143.077 Base-Backbone interact. energy: 0.060 local terms energy: -145.330032 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -527.600806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.600806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.014080 (E_RNA) where: Base-Base interactions energy: -391.674 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.653 local terms energy: -138.686420 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -524.928218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.928218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.108133 (E_RNA) where: Base-Base interactions energy: -387.089 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.554 local terms energy: -142.465421 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 5.180 (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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -476.616642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.616642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.270414 (E_RNA) where: Base-Base interactions energy: -349.500 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.387 local terms energy: -133.545795 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -564.859331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.859331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.071847 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.002 local terms energy: -137.038487 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.205 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -463.783685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.783685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.834334 (E_RNA) where: Base-Base interactions energy: -344.683 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.288 local terms energy: -123.863847 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -479.248750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.248750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.267508 (E_RNA) where: Base-Base interactions energy: -350.412 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.021 local terms energy: -136.834374 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -436.474582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.474582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.134228 (E_RNA) where: Base-Base interactions energy: -320.384 where: short stacking energy: -117.145 Base-Backbone interact. energy: 0.283 local terms energy: -122.033591 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -351.702728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.994958 (E_RNA) where: Base-Base interactions energy: -253.511 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.661 local terms energy: -116.823311 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 19.292 (S_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: -575.069001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.069001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541168 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.351 local terms energy: -158.223177 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -519.521765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.521765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.328186 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -140.076 Base-Backbone interact. energy: 1.085 local terms energy: -141.396310 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -541.597026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.611178 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -151.796 Base-Backbone interact. energy: -1.034 local terms energy: -145.148863 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 4.014 (S_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: 26 Temperature: 1.050000 Total energy: -513.492178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.492178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.123450 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -155.641 Base-Backbone interact. energy: 0.353 local terms energy: -138.621235 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 9.631 (S_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: 26 Temperature: 1.100000 Total energy: -578.250233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692113 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.002 local terms energy: -152.941175 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.661 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: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -466.538412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.538412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.782736 (E_RNA) where: Base-Base interactions energy: -351.024 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.829 local terms energy: -123.929981 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 9.244 (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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -490.206615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.206615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.371634 (E_RNA) where: Base-Base interactions energy: -363.840 where: short stacking energy: -139.039 Base-Backbone interact. energy: 2.395 local terms energy: -132.926693 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -448.833627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.833627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.025358 (E_RNA) where: Base-Base interactions energy: -338.188 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.183 local terms energy: -116.654113 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -450.157211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.157211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.554765 (E_RNA) where: Base-Base interactions energy: -330.503 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.059 local terms energy: -121.992433 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -311.651256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.651256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.655132 (E_RNA) where: Base-Base interactions energy: -224.293 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.781 local terms energy: -100.580765 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 14.004 (S_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: -585.343151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469844 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.375 local terms energy: -160.979119 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -44.868 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -541.307351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096565 (E_RNA) where: Base-Base interactions energy: -398.717 where: short stacking energy: -146.848 Base-Backbone interact. energy: -0.357 local terms energy: -143.022230 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -42.573 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: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -516.630710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.630710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.207268 (E_RNA) where: Base-Base interactions energy: -372.698 where: short stacking energy: -149.182 Base-Backbone interact. energy: 0.175 local terms energy: -147.684489 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -586.196286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.196286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550894 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -161.585 Base-Backbone interact. energy: -1.153 local terms energy: -157.722044 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -48.832 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: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -498.984177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.984177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.095589 (E_RNA) where: Base-Base interactions energy: -370.299 where: short stacking energy: -140.860 Base-Backbone interact. energy: 1.668 local terms energy: -136.785512 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -503.887718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.887718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.908812 (E_RNA) where: Base-Base interactions energy: -373.532 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.329 local terms energy: -139.048073 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -459.871915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.871915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.583021 (E_RNA) where: Base-Base interactions energy: -348.773 where: short stacking energy: -128.902 Base-Backbone interact. energy: 1.543 local terms energy: -123.353274 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 10.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -457.716681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.716681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.549624 (E_RNA) where: Base-Base interactions energy: -350.640 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.096 local terms energy: -116.813352 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -416.093100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.093100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.853012 (E_RNA) where: Base-Base interactions energy: -310.759 where: short stacking energy: -112.523 Base-Backbone interact. energy: 0.764 local terms energy: -110.858050 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -309.945957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.945957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.317456 (E_RNA) where: Base-Base interactions energy: -226.064 where: short stacking energy: -95.971 Base-Backbone interact. energy: -1.109 local terms energy: -98.143952 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 15.371 (S_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: 28 Temperature: 0.900000 Total energy: -589.054935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593893 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.219 local terms energy: -158.713540 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.510 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -554.808765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.808765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.171215 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.382 local terms energy: -149.108216 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -592.433733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590020 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.001 local terms energy: -154.431258 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -508.436927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.436927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.276739 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.049 local terms energy: -138.032340 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 2.840 (S_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: 28 Temperature: 1.100000 Total energy: -505.135077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.135077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.600351 (E_RNA) where: Base-Base interactions energy: -368.624 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.114 local terms energy: -142.862084 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -495.123832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.123832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.999509 (E_RNA) where: Base-Base interactions energy: -367.470 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.640 local terms energy: -134.889302 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -457.102575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.102575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.990580 (E_RNA) where: Base-Base interactions energy: -342.060 where: short stacking energy: -132.138 Base-Backbone interact. energy: -1.666 local terms energy: -122.264397 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -441.245017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.245017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.818689 (E_RNA) where: Base-Base interactions energy: -322.599 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.495 local terms energy: -127.852284 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -412.091239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.091239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.637816 (E_RNA) where: Base-Base interactions energy: -302.349 where: short stacking energy: -117.110 Base-Backbone interact. energy: 0.611 local terms energy: -119.899777 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -375.003735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.003735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219653 (E_RNA) where: Base-Base interactions energy: -275.116 where: short stacking energy: -106.145 Base-Backbone interact. energy: -0.427 local terms energy: -109.676608 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -593.912712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.912712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104936 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.291 local terms energy: -162.317799 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -602.481519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.481519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.657514 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.001 local terms energy: -157.729059 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -555.078438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.078438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.408381 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.552 local terms energy: -136.832771 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -518.370436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.370436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.961851 (E_RNA) where: Base-Base interactions energy: -373.610 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.292 local terms energy: -148.501972 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -512.536335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.536335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.027691 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.135 local terms energy: -136.544666 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 2.491 (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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -489.905551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.905551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.545263 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -141.722 Base-Backbone interact. energy: 1.441 local terms energy: -142.460764 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 12.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -465.357588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.357588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.167853 (E_RNA) where: Base-Base interactions energy: -339.463 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.855 local terms energy: -130.849647 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -464.959290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.209283 (E_RNA) where: Base-Base interactions energy: -359.068 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.428 local terms energy: -110.713874 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 5.250 (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: 29 Temperature: 1.300000 Total energy: -399.503154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.503154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.023522 (E_RNA) where: Base-Base interactions energy: -299.835 where: short stacking energy: -111.053 Base-Backbone interact. energy: -0.954 local terms energy: -110.234100 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 11.520 (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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -365.145071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.145071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.526918 (E_RNA) where: Base-Base interactions energy: -262.403 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.985 local terms energy: -113.138018 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -608.269307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.269307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.791722 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.001 local terms energy: -166.947797 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -584.836236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934552 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.392 local terms energy: -152.911003 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -46.348 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -545.848390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.848390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.153598 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.508 local terms energy: -141.678846 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -40.900 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: 30 Temperature: 1.050000 Total energy: -510.371831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.371831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.642311 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -137.970 Base-Backbone interact. energy: -0.095 local terms energy: -141.187140 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 3.270 (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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -510.201798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.201798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.047161 (E_RNA) where: Base-Base interactions energy: -370.840 where: short stacking energy: -135.008 Base-Backbone interact. energy: 3.306 local terms energy: -145.666308 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -481.957262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.203687 (E_RNA) where: Base-Base interactions energy: -351.936 where: short stacking energy: -141.323 Base-Backbone interact. energy: -1.209 local terms energy: -140.059427 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 11.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -479.076471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.076471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.196938 (E_RNA) where: Base-Base interactions energy: -352.432 where: short stacking energy: -130.857 Base-Backbone interact. energy: -0.216 local terms energy: -130.548456 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -471.753710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.753710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.663547 (E_RNA) where: Base-Base interactions energy: -359.235 where: short stacking energy: -133.446 Base-Backbone interact. energy: -0.536 local terms energy: -115.892333 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 3.910 (S_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: -409.171156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.171156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.160574 (E_RNA) where: Base-Base interactions energy: -317.915 where: short stacking energy: -117.525 Base-Backbone interact. energy: 3.101 local terms energy: -105.346553 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 10.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -369.099348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.099348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.421011 (E_RNA) where: Base-Base interactions energy: -278.966 where: short stacking energy: -103.671 Base-Backbone interact. energy: -0.800 local terms energy: -100.655432 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -613.957998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.957998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.216388 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -173.659 Base-Backbone interact. energy: -0.003 local terms energy: -170.842634 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -50.322 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: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -581.193557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428434 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -156.175 Base-Backbone interact. energy: 1.307 local terms energy: -151.285177 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -552.348365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.348365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.970159 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.795 local terms energy: -150.926856 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -42.858 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -525.519805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.545558 (E_RNA) where: Base-Base interactions energy: -380.910 where: short stacking energy: -150.904 Base-Backbone interact. energy: 3.899 local terms energy: -151.534920 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -508.016281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.016281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.963611 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.002 local terms energy: -124.972439 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -458.649665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.649665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.216025 (E_RNA) where: Base-Base interactions energy: -341.256 where: short stacking energy: -122.214 Base-Backbone interact. energy: -0.368 local terms energy: -123.824604 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -483.199237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.199237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.987315 (E_RNA) where: Base-Base interactions energy: -356.865 where: short stacking energy: -134.061 Base-Backbone interact. energy: -0.004 local terms energy: -132.119138 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -485.887731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.887731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.361166 (E_RNA) where: Base-Base interactions energy: -347.642 where: short stacking energy: -120.272 Base-Backbone interact. energy: 1.423 local terms energy: -145.142798 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -398.654860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.654860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.639874 (E_RNA) where: Base-Base interactions energy: -294.127 where: short stacking energy: -108.655 Base-Backbone interact. energy: -0.138 local terms energy: -111.375095 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -419.559690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.559690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.013778 (E_RNA) where: Base-Base interactions energy: -316.260 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.429 local terms energy: -109.323864 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -616.678287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.678287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.231256 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.576 local terms energy: -177.715982 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -578.917842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.917842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.052972 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -161.461 Base-Backbone interact. energy: 0.200 local terms energy: -152.731001 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -528.736633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.736633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033229 (E_RNA) where: Base-Base interactions energy: -383.462 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.386 local terms energy: -148.590597 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -553.490494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.928629 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.522 local terms energy: -148.131831 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -42.483 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -489.068665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.185717 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.342 local terms energy: -127.899357 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -493.462706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.462706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.458970 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.871 local terms energy: -128.510394 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 3.996 (S_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: 32 Temperature: 1.200000 Total energy: -475.225575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.225575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.677519 (E_RNA) where: Base-Base interactions energy: -361.775 where: short stacking energy: -137.739 Base-Backbone interact. energy: -0.775 local terms energy: -117.127547 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 4.452 (S_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: 32 Temperature: 1.250000 Total energy: -488.352324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.352324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.762097 (E_RNA) where: Base-Base interactions energy: -353.862 where: short stacking energy: -128.543 Base-Backbone interact. energy: -0.089 local terms energy: -135.811089 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -449.918602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.918602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.112423 (E_RNA) where: Base-Base interactions energy: -338.121 where: short stacking energy: -133.040 Base-Backbone interact. energy: 0.565 local terms energy: -123.555506 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 11.194 (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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -385.909543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.909543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.429220 (E_RNA) where: Base-Base interactions energy: -283.065 where: short stacking energy: -105.485 Base-Backbone interact. energy: 1.703 local terms energy: -113.067398 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 8.520 (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: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -614.126364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.126364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.202264 (E_RNA) where: Base-Base interactions energy: -444.582 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.239 local terms energy: -169.380962 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -587.925562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.925562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225608 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -161.169 Base-Backbone interact. energy: 0.092 local terms energy: -155.130211 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.240 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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -528.222089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.222089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.376263 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -140.098 Base-Backbone interact. energy: 2.948 local terms energy: -134.681974 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -561.770718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.770718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.090602 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -149.375 Base-Backbone interact. energy: 1.046 local terms energy: -156.623414 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -475.195538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.195538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.081852 (E_RNA) where: Base-Base interactions energy: -355.172 where: short stacking energy: -132.571 Base-Backbone interact. energy: -1.330 local terms energy: -122.580645 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -488.478733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.478733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.348250 (E_RNA) where: Base-Base interactions energy: -364.674 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.056 local terms energy: -125.618435 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -489.400248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.400248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.959507 (E_RNA) where: Base-Base interactions energy: -359.457 where: short stacking energy: -128.457 Base-Backbone interact. energy: -0.351 local terms energy: -134.151415 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 4.559 (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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -493.175888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.175888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.712576 (E_RNA) where: Base-Base interactions energy: -356.876 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.879 local terms energy: -138.957483 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -440.335747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.335747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.160286 (E_RNA) where: Base-Base interactions energy: -330.682 where: short stacking energy: -120.740 Base-Backbone interact. energy: 0.533 local terms energy: -122.011391 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 11.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -409.646389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.646389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.730349 (E_RNA) where: Base-Base interactions energy: -295.935 where: short stacking energy: -109.083 Base-Backbone interact. energy: -0.607 local terms energy: -119.189066 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -609.006364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.006364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.232864 (E_RNA) where: Base-Base interactions energy: -444.397 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.008 local terms energy: -164.827975 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -48.507 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -583.482790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494294 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.205 local terms energy: -155.909334 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -564.861303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156202 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.458 local terms energy: -155.259412 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -46.088 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -518.252143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.252143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.070409 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.146 local terms energy: -150.608918 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -523.255674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.255674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811846 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -143.699 Base-Backbone interact. energy: -0.191 local terms energy: -146.980011 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -502.828324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.828324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.261406 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -135.048 Base-Backbone interact. energy: -1.316 local terms energy: -150.541912 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 7.433 (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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -502.966282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.966282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.729279 (E_RNA) where: Base-Base interactions energy: -378.911 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.300 local terms energy: -132.518382 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 8.763 (S_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: 34 Temperature: 1.250000 Total energy: -477.711202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.711202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.067545 (E_RNA) where: Base-Base interactions energy: -353.400 where: short stacking energy: -128.105 Base-Backbone interact. energy: -0.252 local terms energy: -126.415941 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -440.446010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.446010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.836585 (E_RNA) where: Base-Base interactions energy: -321.043 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.368 local terms energy: -127.425537 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 8.391 (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: 34 Temperature: 1.350000 Total energy: -408.305410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.305410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.955400 (E_RNA) where: Base-Base interactions energy: -314.782 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.356 local terms energy: -104.818233 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 11.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -614.871827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.871827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.178123 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.001 local terms energy: -173.534566 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -50.726 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -585.046168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578880 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.526 local terms energy: -160.366028 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -46.834 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -566.161995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302236 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.607 local terms energy: -150.618799 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -520.635539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.635539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.000460 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.027 local terms energy: -142.343954 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -493.921353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.921353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.959730 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.002 local terms energy: -133.635690 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -495.517381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.517381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.619021 (E_RNA) where: Base-Base interactions energy: -363.592 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.322 local terms energy: -141.704991 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 10.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -482.079329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.079329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.944378 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -146.498 Base-Backbone interact. energy: -1.161 local terms energy: -120.689569 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 5.865 (S_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: 35 Temperature: 1.250000 Total energy: -481.543924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.543924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.303985 (E_RNA) where: Base-Base interactions energy: -353.855 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.524 local terms energy: -131.924650 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -429.029675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.029675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.487648 (E_RNA) where: Base-Base interactions energy: -308.654 where: short stacking energy: -115.682 Base-Backbone interact. energy: -1.069 local terms energy: -126.764604 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 7.458 (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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -408.206136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.206136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.872120 (E_RNA) where: Base-Base interactions energy: -304.427 where: short stacking energy: -106.057 Base-Backbone interact. energy: 0.396 local terms energy: -112.841129 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -603.491156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.491156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.554025 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.006 local terms energy: -163.664356 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -47.742 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -580.833728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.913179 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.332 local terms energy: -146.007942 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -44.168 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -563.615770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.615770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075663 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.256 local terms energy: -149.914115 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -515.414526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.414526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.724652 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -141.659 Base-Backbone interact. energy: -0.185 local terms energy: -136.585888 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -498.838165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678604 (E_RNA) where: Base-Base interactions energy: -363.824 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.579 local terms energy: -144.275290 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -484.624863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.023572 (E_RNA) where: Base-Base interactions energy: -357.872 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.311 local terms energy: -129.840773 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -467.107031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.778073 (E_RNA) where: Base-Base interactions energy: -347.784 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.353 local terms energy: -129.189825 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -500.277753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.277753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.115489 (E_RNA) where: Base-Base interactions energy: -382.791 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.370 local terms energy: -119.954386 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -438.881533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.881533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.331916 (E_RNA) where: Base-Base interactions energy: -332.889 where: short stacking energy: -126.078 Base-Backbone interact. energy: 1.034 local terms energy: -113.477480 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -407.321382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.321382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.743648 (E_RNA) where: Base-Base interactions energy: -305.210 where: short stacking energy: -108.270 Base-Backbone interact. energy: 0.341 local terms energy: -106.874492 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 4.422 (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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -608.530972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.530972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.827791 (E_RNA) where: Base-Base interactions energy: -445.568 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.004 local terms energy: -163.256440 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -585.679387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846505 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.929 local terms energy: -162.898230 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -573.092672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224691 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -156.110 Base-Backbone interact. energy: 1.432 local terms energy: -153.223866 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -521.598474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.217507 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.284 local terms energy: -134.351061 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -496.626631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.626631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.509196 (E_RNA) where: Base-Base interactions energy: -369.973 where: short stacking energy: -141.154 Base-Backbone interact. energy: -0.783 local terms energy: -132.753195 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 6.883 (S_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: 37 Temperature: 1.150000 Total energy: -513.967985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.014550 (E_RNA) where: Base-Base interactions energy: -381.210 where: short stacking energy: -146.335 Base-Backbone interact. energy: 2.675 local terms energy: -142.479197 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -474.791114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.791114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608541 (E_RNA) where: Base-Base interactions energy: -355.699 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.033 local terms energy: -122.876672 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -488.393499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.393499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.021216 (E_RNA) where: Base-Base interactions energy: -372.981 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.067 local terms energy: -115.972736 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -35.524 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: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -429.732245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.732245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.349751 (E_RNA) where: Base-Base interactions energy: -316.596 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.414 local terms energy: -121.338970 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -422.359697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.359697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.479889 (E_RNA) where: Base-Base interactions energy: -320.626 where: short stacking energy: -112.433 Base-Backbone interact. energy: -0.325 local terms energy: -104.528599 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -611.444410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.444410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.530574 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.002 local terms energy: -166.924746 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -53.257 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -587.117910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322074 (E_RNA) where: Base-Base interactions energy: -426.793 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.478 local terms energy: -160.050775 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -46.872 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: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -526.659226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.604462 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -143.857 Base-Backbone interact. energy: -0.621 local terms energy: -140.118373 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.945 (S_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: 38 Temperature: 1.050000 Total energy: -560.890568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.890568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232069 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.175 local terms energy: -136.905586 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -41.732 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: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -523.910046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.910046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.473866 (E_RNA) where: Base-Base interactions energy: -387.730 where: short stacking energy: -155.187 Base-Backbone interact. energy: 0.702 local terms energy: -143.445950 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -488.209124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.209124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883580 (E_RNA) where: Base-Base interactions energy: -359.058 where: short stacking energy: -134.682 Base-Backbone interact. energy: 0.259 local terms energy: -141.084995 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 11.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -502.540190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.540190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.367410 (E_RNA) where: Base-Base interactions energy: -365.123 where: short stacking energy: -125.917 Base-Backbone interact. energy: 0.008 local terms energy: -139.252714 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -36.203 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: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -477.981966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.981966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.690356 (E_RNA) where: Base-Base interactions energy: -346.802 where: short stacking energy: -128.040 Base-Backbone interact. energy: 0.172 local terms energy: -136.060691 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 4.708 (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: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -424.243427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.243427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.490654 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.303 local terms energy: -121.974690 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -418.984357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.984357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.163829 (E_RNA) where: Base-Base interactions energy: -318.147 where: short stacking energy: -106.780 Base-Backbone interact. energy: 3.874 local terms energy: -105.891089 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -614.387348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.387348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.579876 (E_RNA) where: Base-Base interactions energy: -450.235 where: short stacking energy: -177.403 Base-Backbone interact. energy: -0.001 local terms energy: -164.343829 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -582.522163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.522163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827897 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.368 local terms energy: -155.148832 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -534.729252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.729252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.085283 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.392 local terms energy: -146.071564 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -564.404067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.404067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.235304 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.045 local terms energy: -144.280862 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -47.683 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -531.644693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.644693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.749666 (E_RNA) where: Base-Base interactions energy: -389.587 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.018 local terms energy: -150.144532 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 8.105 (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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -511.760068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.760068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.752678 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -142.373 Base-Backbone interact. energy: 1.480 local terms energy: -134.927151 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -475.171726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.171726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.117239 (E_RNA) where: Base-Base interactions energy: -347.111 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.415 local terms energy: -135.591415 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -458.880477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.880477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.047735 (E_RNA) where: Base-Base interactions energy: -350.898 where: short stacking energy: -140.593 Base-Backbone interact. energy: -0.283 local terms energy: -120.867173 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 13.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -394.357300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.357300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.334319 (E_RNA) where: Base-Base interactions energy: -297.052 where: short stacking energy: -113.630 Base-Backbone interact. energy: 1.487 local terms energy: -110.769921 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 11.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -397.560143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.560143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.376555 (E_RNA) where: Base-Base interactions energy: -295.023 where: short stacking energy: -101.579 Base-Backbone interact. energy: 0.987 local terms energy: -111.340287 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 7.816 (S_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: 40 Temperature: 0.900000 Total energy: -606.438723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.983837 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.002 local terms energy: -163.577788 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -583.008691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.008691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.384496 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.263 local terms energy: -160.860289 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -592.171632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278622 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.002 local terms energy: -150.433457 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -49.961 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -514.867742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.867742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.865585 (E_RNA) where: Base-Base interactions energy: -376.558 where: short stacking energy: -137.550 Base-Backbone interact. energy: -0.108 local terms energy: -140.333017 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.998 (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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -508.329005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.329005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.209904 (E_RNA) where: Base-Base interactions energy: -379.268 where: short stacking energy: -135.147 Base-Backbone interact. energy: -0.015 local terms energy: -130.927089 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.881 (S_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: -529.745473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.745473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.327786 (E_RNA) where: Base-Base interactions energy: -389.619 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.488 local terms energy: -147.220970 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -477.094992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.094992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.287526 (E_RNA) where: Base-Base interactions energy: -341.771 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.205 local terms energy: -137.310819 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 2.193 (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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -453.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.233291 (E_RNA) where: Base-Base interactions energy: -329.828 where: short stacking energy: -133.339 Base-Backbone interact. energy: 0.334 local terms energy: -132.739788 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -426.834000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.834000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.634040 (E_RNA) where: Base-Base interactions energy: -317.266 where: short stacking energy: -119.782 Base-Backbone interact. energy: 2.281 local terms energy: -120.648907 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -387.754822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.754822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.712213 (E_RNA) where: Base-Base interactions energy: -297.295 where: short stacking energy: -121.704 Base-Backbone interact. energy: 2.078 local terms energy: -105.494733 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 12.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -609.363784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.363784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.577930 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.004 local terms energy: -164.980550 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -51.339 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: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -602.271773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444276 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.004 local terms energy: -162.188300 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -575.691360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.691360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.998777 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.233 local terms energy: -152.955012 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -537.887875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.767021 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -147.352 Base-Backbone interact. energy: 2.109 local terms energy: -153.111405 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 1.879 (S_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: 41 Temperature: 1.100000 Total energy: -506.850151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.850151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.625891 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.334 local terms energy: -129.765529 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 4.776 (S_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: -532.861361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.861361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.710670 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.012 local terms energy: -143.645353 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 5.849 (S_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: -466.398359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.398359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.451081 (E_RNA) where: Base-Base interactions energy: -343.148 where: short stacking energy: -128.154 Base-Backbone interact. energy: 0.115 local terms energy: -126.418233 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -452.809344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.809344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.022720 (E_RNA) where: Base-Base interactions energy: -352.219 where: short stacking energy: -134.744 Base-Backbone interact. energy: -0.106 local terms energy: -102.697784 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -432.648240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.648240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.054354 (E_RNA) where: Base-Base interactions energy: -303.557 where: short stacking energy: -104.822 Base-Backbone interact. energy: -0.631 local terms energy: -130.866197 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -385.758953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.758953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.432066 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.736 local terms energy: -119.896524 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 16.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -609.065084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.065084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.386288 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.001 local terms energy: -165.186228 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.955 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -607.476969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.476969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.724787 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.004 local terms energy: -169.611941 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -579.536465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074009 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.169 local terms energy: -149.866952 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -526.284490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.933124 (E_RNA) where: Base-Base interactions energy: -379.215 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.090 local terms energy: -147.627851 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -539.241689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.193520 (E_RNA) where: Base-Base interactions energy: -389.654 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.847 local terms energy: -156.692839 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -503.296996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.296996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.065024 (E_RNA) where: Base-Base interactions energy: -376.578 where: short stacking energy: -138.341 Base-Backbone interact. energy: 3.415 local terms energy: -131.902039 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 1.768 (S_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: -474.373465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.373465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.307431 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -134.192 Base-Backbone interact. energy: -1.103 local terms energy: -123.431712 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -477.501113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.501113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.208853 (E_RNA) where: Base-Base interactions energy: -351.837 where: short stacking energy: -140.035 Base-Backbone interact. energy: 0.151 local terms energy: -131.522787 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 5.708 (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: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -440.943126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.943126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.393565 (E_RNA) where: Base-Base interactions energy: -327.248 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.801 local terms energy: -117.344701 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -399.304872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.304872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.694913 (E_RNA) where: Base-Base interactions energy: -297.290 where: short stacking energy: -125.597 Base-Backbone interact. energy: -0.147 local terms energy: -117.257348 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 15.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -619.155013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.155013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.329236 (E_RNA) where: Base-Base interactions energy: -445.652 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.006 local terms energy: -173.671122 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -598.594731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.690756 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.000 local terms energy: -157.875066 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -577.957386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.957386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150425 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.082 local terms energy: -154.588841 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -45.584 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: 43 Temperature: 1.050000 Total energy: -552.047519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.642798 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.001 local terms energy: -155.455548 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -528.722605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.722605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.338113 (E_RNA) where: Base-Base interactions energy: -389.167 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.310 local terms energy: -140.861599 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -512.979802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.979802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.625514 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -140.852 Base-Backbone interact. energy: 2.781 local terms energy: -135.853024 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.874 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -481.390084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.390084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.136117 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -136.297 Base-Backbone interact. energy: -1.559 local terms energy: -134.239783 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -468.491646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.491646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.552941 (E_RNA) where: Base-Base interactions energy: -347.430 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.039 local terms energy: -123.578088 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -449.664615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.664615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.037116 (E_RNA) where: Base-Base interactions energy: -334.265 where: short stacking energy: -122.728 Base-Backbone interact. energy: 0.475 local terms energy: -122.247499 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 6.373 (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: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -385.092032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.092032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.815212 (E_RNA) where: Base-Base interactions energy: -283.327 where: short stacking energy: -102.263 Base-Backbone interact. energy: -1.222 local terms energy: -109.267048 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -610.325941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.325941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.579877 (E_RNA) where: Base-Base interactions energy: -446.958 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.001 local terms energy: -163.621017 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -51.545 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -601.410234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.410234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.572786 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.122 local terms energy: -166.782360 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -577.598794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798333 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.119 local terms energy: -156.749020 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -47.143 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: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -559.116335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198633 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.001 local terms energy: -153.486517 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -534.698899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.698899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.171996 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -146.935 Base-Backbone interact. energy: 0.609 local terms energy: -147.825591 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -514.919762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.919762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.199854 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -140.605 Base-Backbone interact. energy: 2.404 local terms energy: -133.826574 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 1.280 (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: 44 Temperature: 1.200000 Total energy: -475.825144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.825144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.839944 (E_RNA) where: Base-Base interactions energy: -348.612 where: short stacking energy: -130.147 Base-Backbone interact. energy: 1.260 local terms energy: -137.487303 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -469.884296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.884296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.408499 (E_RNA) where: Base-Base interactions energy: -351.291 where: short stacking energy: -131.637 Base-Backbone interact. energy: 0.345 local terms energy: -123.461978 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 4.524 (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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -398.457050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.457050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.204348 (E_RNA) where: Base-Base interactions energy: -288.483 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.675 local terms energy: -126.046070 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 16.747 (S_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: 44 Temperature: 1.350000 Total energy: -386.520999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.520999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.207547 (E_RNA) where: Base-Base interactions energy: -297.031 where: short stacking energy: -102.716 Base-Backbone interact. energy: -1.250 local terms energy: -95.926563 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 7.687 (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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -606.382983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.382983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542343 (E_RNA) where: Base-Base interactions energy: -449.514 where: short stacking energy: -174.602 Base-Backbone interact. energy: -0.042 local terms energy: -156.986145 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -579.265017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.265017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586848 (E_RNA) where: Base-Base interactions energy: -417.894 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.319 local terms energy: -161.374299 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -45.345 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -598.418333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.791273 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.001 local terms energy: -159.762182 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.509 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -589.194224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.537643 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.157 local terms energy: -157.767361 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -523.129619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.129619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.922440 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -147.910 Base-Backbone interact. energy: 0.201 local terms energy: -141.352173 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -515.394568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.337375 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -138.431 Base-Backbone interact. energy: 0.738 local terms energy: -137.210859 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -481.681383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.681383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.130127 (E_RNA) where: Base-Base interactions energy: -353.655 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.015 local terms energy: -131.459901 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -465.631029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.631029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.077714 (E_RNA) where: Base-Base interactions energy: -341.682 where: short stacking energy: -127.911 Base-Backbone interact. energy: -0.096 local terms energy: -128.299726 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -390.427468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.427468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.534988 (E_RNA) where: Base-Base interactions energy: -287.018 where: short stacking energy: -115.445 Base-Backbone interact. energy: 1.039 local terms energy: -117.555834 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 13.108 (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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -374.595009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.595009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.396650 (E_RNA) where: Base-Base interactions energy: -279.967 where: short stacking energy: -102.371 Base-Backbone interact. energy: 1.423 local terms energy: -104.852630 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -611.149689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.149689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.252038 (E_RNA) where: Base-Base interactions energy: -444.969 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.002 local terms energy: -166.280400 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -596.005851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.707461 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.215 local terms energy: -163.702112 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -44.456 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: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -608.236719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.236719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.535687 (E_RNA) where: Base-Base interactions energy: -447.351 where: short stacking energy: -173.152 Base-Backbone interact. energy: -0.001 local terms energy: -161.182904 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -51.970 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -584.321258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810825 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.008 local terms energy: -150.653946 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -526.922066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.922066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.251092 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.150 local terms energy: -140.014943 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -523.379640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.379640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928366 (E_RNA) where: Base-Base interactions energy: -389.548 where: short stacking energy: -142.565 Base-Backbone interact. energy: 3.714 local terms energy: -139.094275 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -477.690355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.690355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.253233 (E_RNA) where: Base-Base interactions energy: -353.244 where: short stacking energy: -133.963 Base-Backbone interact. energy: -1.211 local terms energy: -127.798636 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -34.870 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -462.673057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.673057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.791197 (E_RNA) where: Base-Base interactions energy: -352.668 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.701 local terms energy: -117.981299 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -368.958870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.958870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.752872 (E_RNA) where: Base-Base interactions energy: -275.049 where: short stacking energy: -116.858 Base-Backbone interact. energy: 0.361 local terms energy: -107.064101 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 12.794 (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: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -406.941139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.941139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.619360 (E_RNA) where: Base-Base interactions energy: -291.209 where: short stacking energy: -109.669 Base-Backbone interact. energy: 0.177 local terms energy: -129.586966 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 13.678 (S_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: 47 Temperature: 0.900000 Total energy: -604.492416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.969379 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.042 local terms energy: -166.480789 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.036 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -603.759563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.759563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.787051 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.002 local terms energy: -161.571862 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -51.639 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: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -588.898738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.898738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.002945 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.094 local terms energy: -163.924693 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -581.382552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.382552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.707083 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -152.020893 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -514.558341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.558341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.202804 (E_RNA) where: Base-Base interactions energy: -379.265 where: short stacking energy: -138.810 Base-Backbone interact. energy: 1.052 local terms energy: -138.406644 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -484.437516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.437516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.096544 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -136.134 Base-Backbone interact. energy: -0.120 local terms energy: -122.174385 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -519.659761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.659761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.033900 (E_RNA) where: Base-Base interactions energy: -384.289 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.094 local terms energy: -137.651003 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -456.218996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.218996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.979850 (E_RNA) where: Base-Base interactions energy: -340.642 where: short stacking energy: -124.992 Base-Backbone interact. energy: -0.064 local terms energy: -120.273740 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -492.862195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.862195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.208881 (E_RNA) where: Base-Base interactions energy: -376.923 where: short stacking energy: -134.421 Base-Backbone interact. energy: 2.655 local terms energy: -118.940707 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -397.489773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.489773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.674530 (E_RNA) where: Base-Base interactions energy: -303.053 where: short stacking energy: -107.651 Base-Backbone interact. energy: -1.192 local terms energy: -105.430224 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 12.185 (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: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -605.137264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.302790 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -169.875 Base-Backbone interact. energy: 0.418 local terms energy: -164.936878 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.642 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: 48 Temperature: 0.950000 Total energy: -599.283215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.283215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444521 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.013 local terms energy: -160.009942 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -590.912273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103887 (E_RNA) where: Base-Base interactions energy: -429.886 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.010 local terms energy: -161.208484 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -577.513598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649553 (E_RNA) where: Base-Base interactions energy: -427.226 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.004 local terms energy: -150.420355 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -45.634 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: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -498.050247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.050247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.882023 (E_RNA) where: Base-Base interactions energy: -368.236 where: short stacking energy: -139.260 Base-Backbone interact. energy: 1.802 local terms energy: -137.448132 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -534.965470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.965470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.201985 (E_RNA) where: Base-Base interactions energy: -391.525 where: short stacking energy: -147.901 Base-Backbone interact. energy: 1.346 local terms energy: -148.037122 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -479.901514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.901514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.913832 (E_RNA) where: Base-Base interactions energy: -355.412 where: short stacking energy: -134.981 Base-Backbone interact. energy: 4.276 local terms energy: -134.777442 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 6.012 (S_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: 48 Temperature: 1.250000 Total energy: -518.250451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.250451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.780394 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -146.202 Base-Backbone interact. energy: 0.725 local terms energy: -127.996997 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -477.160359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.160359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.045925 (E_RNA) where: Base-Base interactions energy: -360.345 where: short stacking energy: -126.263 Base-Backbone interact. energy: 1.218 local terms energy: -119.919146 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -387.273595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.273595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.890699 (E_RNA) where: Base-Base interactions energy: -287.097 where: short stacking energy: -114.006 Base-Backbone interact. energy: -0.725 local terms energy: -111.192452 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 11.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -604.882087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.882087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.290849 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -176.247 Base-Backbone interact. energy: -0.001 local terms energy: -161.877685 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -609.020810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.020810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.284932 (E_RNA) where: Base-Base interactions energy: -444.698 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.000 local terms energy: -164.586321 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -52.587 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -579.225446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.372126 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.176 local terms energy: -154.739716 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.214 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -572.839752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106760 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.094 local terms energy: -145.369757 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.018 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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -491.470700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.470700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.792999 (E_RNA) where: Base-Base interactions energy: -352.606 where: short stacking energy: -137.560 Base-Backbone interact. energy: 2.180 local terms energy: -148.366207 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -495.798494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.798494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.513751 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -137.003 Base-Backbone interact. energy: 0.765 local terms energy: -133.570815 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -535.559423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.559423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.796991 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -143.695 Base-Backbone interact. energy: 1.296 local terms energy: -150.729283 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -520.490668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.490668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.028666 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -144.966 Base-Backbone interact. energy: 1.563 local terms energy: -134.754913 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -471.814088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.402926 (E_RNA) where: Base-Base interactions energy: -348.560 where: short stacking energy: -121.909 Base-Backbone interact. energy: -0.377 local terms energy: -127.465220 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -395.798720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.798720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.430656 (E_RNA) where: Base-Base interactions energy: -301.360 where: short stacking energy: -115.247 Base-Backbone interact. energy: 1.921 local terms energy: -112.991612 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 16.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -606.746278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.746278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848828 (E_RNA) where: Base-Base interactions energy: -448.605 where: short stacking energy: -175.765 Base-Backbone interact. energy: -0.001 local terms energy: -158.242496 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.718 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -604.738922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.738922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.874979 (E_RNA) where: Base-Base interactions energy: -444.099 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.001 local terms energy: -160.775358 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -595.231523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.231523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405385 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.158 local terms energy: -156.420764 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -574.031971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.031971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417921 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.044 local terms energy: -153.024779 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -492.692441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.692441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020656 (E_RNA) where: Base-Base interactions energy: -362.672 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.495 local terms energy: -135.853507 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -490.366327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.366327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.116570 (E_RNA) where: Base-Base interactions energy: -355.661 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.040 local terms energy: -140.414693 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -533.568840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.568840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572018 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -145.998 Base-Backbone interact. energy: 3.768 local terms energy: -146.263404 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -517.022782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.022782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.770679 (E_RNA) where: Base-Base interactions energy: -381.660 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.763 local terms energy: -135.348309 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -38.114 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: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -480.879930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.879930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.368483 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.447 local terms energy: -109.344997 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -35.872 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: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -401.076824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.076824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.140000 (E_RNA) where: Base-Base interactions energy: -294.394 where: short stacking energy: -122.681 Base-Backbone interact. energy: -2.006 local terms energy: -118.740283 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 14.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -607.805735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.805735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960452 (E_RNA) where: Base-Base interactions energy: -448.592 where: short stacking energy: -176.745 Base-Backbone interact. energy: -0.001 local terms energy: -159.368123 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -606.862871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.862871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.011021 (E_RNA) where: Base-Base interactions energy: -442.840 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.003 local terms energy: -164.168098 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.702 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -598.826785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.031660 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.001 local terms energy: -172.383099 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -565.569367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865756 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.003 local terms energy: -138.551287 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -484.503642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.503642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.449382 (E_RNA) where: Base-Base interactions energy: -350.065 where: short stacking energy: -130.774 Base-Backbone interact. energy: -0.322 local terms energy: -143.062521 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 8.946 (S_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: 51 Temperature: 1.150000 Total energy: -536.229749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.229749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.027686 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -145.905 Base-Backbone interact. energy: 0.825 local terms energy: -137.622527 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -39.931 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -481.582453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.582453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.403435 (E_RNA) where: Base-Base interactions energy: -365.947 where: short stacking energy: -133.836 Base-Backbone interact. energy: 1.635 local terms energy: -119.092047 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -496.265419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.265419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.559914 (E_RNA) where: Base-Base interactions energy: -372.613 where: short stacking energy: -138.793 Base-Backbone interact. energy: 0.499 local terms energy: -125.446426 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -504.175251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.175251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.626955 (E_RNA) where: Base-Base interactions energy: -375.549 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.724 local terms energy: -128.354423 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -398.637776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.637776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.512068 (E_RNA) where: Base-Base interactions energy: -289.341 where: short stacking energy: -112.026 Base-Backbone interact. energy: 0.604 local terms energy: -120.774986 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 10.874 (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: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -620.644302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.644302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.847745 (E_RNA) where: Base-Base interactions energy: -452.021 where: short stacking energy: -174.184 Base-Backbone interact. energy: -0.000 local terms energy: -168.826104 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -603.223131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265214 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.001 local terms energy: -161.650477 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -577.924946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023173 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.292 local terms energy: -149.887423 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -48.937 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: 52 Temperature: 1.050000 Total energy: -599.014523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195715 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.000 local terms energy: -157.071050 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -542.262079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.262079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.658918 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.356 local terms energy: -131.804204 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -473.668552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.668552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.233933 (E_RNA) where: Base-Base interactions energy: -344.585 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.482 local terms energy: -135.186562 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 6.565 (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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -508.460170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.460170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.832684 (E_RNA) where: Base-Base interactions energy: -381.876 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.283 local terms energy: -126.673894 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -36.861 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -489.644621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.644621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.207461 (E_RNA) where: Base-Base interactions energy: -350.397 where: short stacking energy: -124.715 Base-Backbone interact. energy: 0.708 local terms energy: -141.517911 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -487.431552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.431552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.602022 (E_RNA) where: Base-Base interactions energy: -361.623 where: short stacking energy: -131.412 Base-Backbone interact. energy: 0.632 local terms energy: -130.611539 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -377.353986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.353986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.599358 (E_RNA) where: Base-Base interactions energy: -284.748 where: short stacking energy: -101.469 Base-Backbone interact. energy: -0.367 local terms energy: -104.484710 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 12.245 (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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -620.435527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.435527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.485567 (E_RNA) where: Base-Base interactions energy: -450.473 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.004 local terms energy: -170.008996 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -610.301813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.301813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.376044 (E_RNA) where: Base-Base interactions energy: -445.543 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.001 local terms energy: -164.832191 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -581.470970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.820262 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.212 local terms energy: -165.456813 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -592.542797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986131 (E_RNA) where: Base-Base interactions energy: -440.455 where: short stacking energy: -173.960 Base-Backbone interact. energy: -0.020 local terms energy: -152.511868 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -546.617278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.617278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.006312 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -149.175 Base-Backbone interact. energy: 4.595 local terms energy: -143.929812 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -518.220836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.220836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.969706 (E_RNA) where: Base-Base interactions energy: -375.596 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.626 local terms energy: -143.747699 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -450.588739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.588739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.300044 (E_RNA) where: Base-Base interactions energy: -329.131 where: short stacking energy: -124.088 Base-Backbone interact. energy: 0.090 local terms energy: -129.499404 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -505.679063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.679063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665191 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.516 local terms energy: -121.385499 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -468.678054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.678054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.628703 (E_RNA) where: Base-Base interactions energy: -356.133 where: short stacking energy: -126.860 Base-Backbone interact. energy: -0.118 local terms energy: -113.377449 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -32.332 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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -404.543415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.543415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.638457 (E_RNA) where: Base-Base interactions energy: -303.533 where: short stacking energy: -114.161 Base-Backbone interact. energy: 0.343 local terms energy: -114.448923 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 13.095 (S_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: 54 Temperature: 0.900000 Total energy: -601.129885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.293291 (E_RNA) where: Base-Base interactions energy: -449.764 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.005 local terms energy: -151.523841 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -601.520465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.520465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575735 (E_RNA) where: Base-Base interactions energy: -448.620 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.001 local terms energy: -152.954645 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.745 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -599.244782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.365283 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.002 local terms energy: -151.999757 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -50.034 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -589.696351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.696351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854932 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.002 local terms energy: -156.205080 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -535.702426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821988 (E_RNA) where: Base-Base interactions energy: -396.282 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.145 local terms energy: -143.394552 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -550.084569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.084569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.724808 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -157.468 Base-Backbone interact. energy: 1.331 local terms energy: -142.460443 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -510.742438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.742438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.598600 (E_RNA) where: Base-Base interactions energy: -377.899 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.081 local terms energy: -135.712913 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -450.600844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.600844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.965251 (E_RNA) where: Base-Base interactions energy: -319.352 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.340 local terms energy: -137.273272 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 6.364 (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: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -476.652013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.652013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.930880 (E_RNA) where: Base-Base interactions energy: -361.824 where: short stacking energy: -129.785 Base-Backbone interact. energy: 0.211 local terms energy: -116.056659 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -387.882189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.882189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.213303 (E_RNA) where: Base-Base interactions energy: -282.181 where: short stacking energy: -106.950 Base-Backbone interact. energy: -1.283 local terms energy: -114.749189 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 10.331 (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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -606.191261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.191261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388085 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.040 local terms energy: -163.158906 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -51.164 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: 55 Temperature: 0.950000 Total energy: -596.615430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.915239 (E_RNA) where: Base-Base interactions energy: -438.016 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.000 local terms energy: -158.899171 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.008 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -596.509295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.509295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.740499 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.041 local terms energy: -163.187530 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -601.993468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.993468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.329736 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.006 local terms energy: -160.752140 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.439 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -514.050741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.050741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.682648 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -143.137 Base-Backbone interact. energy: -0.501 local terms energy: -133.275937 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -518.756446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.756446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.492336 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.866 local terms energy: -141.907115 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -546.466143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.466143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.989296 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.080 local terms energy: -136.541208 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -502.595584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.595584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.801631 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -135.779 Base-Backbone interact. energy: 2.510 local terms energy: -131.705766 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -440.641084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.641084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.833838 (E_RNA) where: Base-Base interactions energy: -331.417 where: short stacking energy: -120.187 Base-Backbone interact. energy: -0.443 local terms energy: -115.973707 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -398.063195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.063195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.049366 (E_RNA) where: Base-Base interactions energy: -293.138 where: short stacking energy: -103.057 Base-Backbone interact. energy: -1.234 local terms energy: -117.678011 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 13.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -616.435866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.435866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.623357 (E_RNA) where: Base-Base interactions energy: -455.151 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.002 local terms energy: -161.470477 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -590.528134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.528134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943390 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.001 local terms energy: -163.655773 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -48.969 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -604.056736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.056736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125764 (E_RNA) where: Base-Base interactions energy: -444.721 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.238 local terms energy: -159.166674 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -592.609630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783253 (E_RNA) where: Base-Base interactions energy: -441.800 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.001 local terms energy: -151.361871 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -524.416835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.416835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.047529 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.991 local terms energy: -139.581280 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -506.646661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.646661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.897678 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.927 local terms energy: -131.113754 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -40.888 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -551.259035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.259035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475251 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -154.827 Base-Backbone interact. energy: 0.818 local terms energy: -136.401047 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -41.148 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: 56 Temperature: 1.250000 Total energy: -490.165141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.165141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.737174 (E_RNA) where: Base-Base interactions energy: -363.813 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.046 local terms energy: -129.878150 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -409.444205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.444205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.280389 (E_RNA) where: Base-Base interactions energy: -315.329 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.073 local terms energy: -110.878780 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 16.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -426.885233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.885233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.002730 (E_RNA) where: Base-Base interactions energy: -301.025 where: short stacking energy: -104.682 Base-Backbone interact. energy: -0.190 local terms energy: -129.787499 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 4.117 (S_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: 57 Temperature: 0.900000 Total energy: -606.215870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.215870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312849 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.001 local terms energy: -159.764950 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -608.979047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.979047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.229174 (E_RNA) where: Base-Base interactions energy: -437.202 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.001 local terms energy: -173.180484 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -588.416021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.416021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466217 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.050 local terms energy: -154.389338 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -47.748 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -590.418814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606750 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.002 local terms energy: -147.293930 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.980 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: 57 Temperature: 1.100000 Total energy: -533.733233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.733233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126207 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -152.623 Base-Backbone interact. energy: 0.957 local terms energy: -126.927562 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.712 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: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -545.061668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.061668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.463617 (E_RNA) where: Base-Base interactions energy: -401.621 where: short stacking energy: -155.006 Base-Backbone interact. energy: 0.571 local terms energy: -144.413547 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -517.839935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.839935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.974430 (E_RNA) where: Base-Base interactions energy: -385.961 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.868 local terms energy: -135.144925 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -483.939374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.939374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.295547 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.868 local terms energy: -125.796635 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -10.051 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -421.351627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.351627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.782187 (E_RNA) where: Base-Base interactions energy: -302.321 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.948 local terms energy: -130.513114 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 12.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -455.995518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.995518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.842522 (E_RNA) where: Base-Base interactions energy: -341.234 where: short stacking energy: -136.864 Base-Backbone interact. energy: -0.053 local terms energy: -119.555343 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -624.444047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.444047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.595948 (E_RNA) where: Base-Base interactions energy: -456.017 where: short stacking energy: -178.925 Base-Backbone interact. energy: -0.002 local terms energy: -168.576990 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -597.779805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144865 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.002 local terms energy: -158.392353 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -600.029826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.029826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088362 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.238 local terms energy: -158.210911 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -580.247784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.247784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472989 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.008 local terms energy: -154.463016 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.200 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -552.668500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.668500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926429 (E_RNA) where: Base-Base interactions energy: -405.137 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.336 local terms energy: -147.453494 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -521.613145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.613145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882264 (E_RNA) where: Base-Base interactions energy: -373.904 where: short stacking energy: -140.681 Base-Backbone interact. energy: 5.833 local terms energy: -156.811946 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -512.328710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.328710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.696443 (E_RNA) where: Base-Base interactions energy: -381.901 where: short stacking energy: -134.737 Base-Backbone interact. energy: 0.602 local terms energy: -131.397120 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -497.753321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.753321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241700 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -136.002 Base-Backbone interact. energy: 1.895 local terms energy: -131.806996 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -474.528780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.528780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.743327 (E_RNA) where: Base-Base interactions energy: -351.640 where: short stacking energy: -133.718 Base-Backbone interact. energy: 0.516 local terms energy: -130.102374 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -411.381870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.381870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.777123 (E_RNA) where: Base-Base interactions energy: -305.731 where: short stacking energy: -109.091 Base-Backbone interact. energy: 0.333 local terms energy: -113.379012 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -625.198889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.198889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.276605 (E_RNA) where: Base-Base interactions energy: -444.461 where: short stacking energy: -176.406 Base-Backbone interact. energy: -0.041 local terms energy: -180.774954 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -52.031 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -609.005032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.204011 (E_RNA) where: Base-Base interactions energy: -446.224 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.001 local terms energy: -163.034400 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.199 (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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -601.679051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.826680 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.041 local terms energy: -171.594695 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -52.713 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -576.899747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.926034 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.010 local terms energy: -151.148003 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -553.143659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943694 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.004 local terms energy: -152.380073 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -41.928 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: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -522.288706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.288706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.486088 (E_RNA) where: Base-Base interactions energy: -376.682 where: short stacking energy: -143.248 Base-Backbone interact. energy: 0.559 local terms energy: -148.363089 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 2.197 (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: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -528.287723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.287723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.569411 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -153.818 Base-Backbone interact. energy: 2.921 local terms energy: -125.406819 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -490.087500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.087500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.441839 (E_RNA) where: Base-Base interactions energy: -360.895 where: short stacking energy: -128.696 Base-Backbone interact. energy: 0.388 local terms energy: -130.935258 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 1.354 (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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -457.519078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.519078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.263708 (E_RNA) where: Base-Base interactions energy: -342.758 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.154 local terms energy: -126.352440 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 11.745 (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: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -416.877070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.877070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.670624 (E_RNA) where: Base-Base interactions energy: -302.495 where: short stacking energy: -109.042 Base-Backbone interact. energy: -2.009 local terms energy: -121.166360 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 8.794 (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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -611.201121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.201121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.390620 (E_RNA) where: Base-Base interactions energy: -446.964 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.473 local terms energy: -163.953866 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.920 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -612.858621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.858621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.065300 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -177.092 Base-Backbone interact. energy: -0.000 local terms energy: -169.377435 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -51.245 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: 60 Temperature: 1.000000 Total energy: -594.717969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.717969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957586 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.000 local terms energy: -160.557301 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -569.418442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919565 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.308 local terms energy: -153.953214 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -552.409330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.409330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.868922 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.033 local terms energy: -142.678915 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -41.930 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -520.118620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.118620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.455690 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -138.059 Base-Backbone interact. energy: -0.794 local terms energy: -128.334550 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -504.276504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.276504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.219349 (E_RNA) where: Base-Base interactions energy: -379.320 where: short stacking energy: -135.831 Base-Backbone interact. energy: 0.093 local terms energy: -125.992305 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -518.141313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.141313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.261008 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.119 local terms energy: -133.945142 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -450.229207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.229207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897223 (E_RNA) where: Base-Base interactions energy: -340.965 where: short stacking energy: -122.109 Base-Backbone interact. energy: 0.231 local terms energy: -112.163436 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -402.831669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.831669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.694808 (E_RNA) where: Base-Base interactions energy: -302.077 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.963 local terms energy: -114.655070 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 14.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -615.853903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.853903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.086096 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.290 local terms energy: -170.044875 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.762 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.283776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.283776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.471185 (E_RNA) where: Base-Base interactions energy: -443.534 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.000 local terms energy: -158.626926 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -598.666661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.109119 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.000 local terms energy: -165.226067 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -555.329394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553959 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.007 local terms energy: -143.349606 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -42.843 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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -557.253343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.253343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615766 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.220 local terms energy: -144.045117 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -515.891531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.513860 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -145.650 Base-Backbone interact. energy: 1.380 local terms energy: -127.651530 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -36.956 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -514.485252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.485252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.620733 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -156.179 Base-Backbone interact. energy: -2.751 local terms energy: -127.475714 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -510.741777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.741777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.469517 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -131.667 Base-Backbone interact. energy: 1.694 local terms energy: -138.863641 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -466.994100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.994100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.463525 (E_RNA) where: Base-Base interactions energy: -333.601 where: short stacking energy: -132.598 Base-Backbone interact. energy: 1.331 local terms energy: -142.193565 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 7.469 (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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -387.156728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.156728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.147760 (E_RNA) where: Base-Base interactions energy: -294.037 where: short stacking energy: -113.639 Base-Backbone interact. energy: -1.098 local terms energy: -108.012507 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 15.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -606.421596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.982090 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.044 local terms energy: -171.177038 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -598.740828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.740828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.970211 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.123 local terms energy: -163.612019 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -590.371049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.371049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.749415 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.048 local terms energy: -164.296106 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -547.713300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.713300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.263105 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.066 local terms energy: -147.773506 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -524.055169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.055169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.344990 (E_RNA) where: Base-Base interactions energy: -374.234 where: short stacking energy: -135.737 Base-Backbone interact. energy: 0.270 local terms energy: -151.381071 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -568.039752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431219 (E_RNA) where: Base-Base interactions energy: -414.006 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.002 local terms energy: -154.422964 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -46.879 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -520.756200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.756200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.920115 (E_RNA) where: Base-Base interactions energy: -393.454 where: short stacking energy: -152.332 Base-Backbone interact. energy: 7.317 local terms energy: -135.321968 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -492.754744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.754744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.113884 (E_RNA) where: Base-Base interactions energy: -369.286 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.889 local terms energy: -126.939242 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -466.043161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.043161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.651596 (E_RNA) where: Base-Base interactions energy: -343.800 where: short stacking energy: -123.762 Base-Backbone interact. energy: -0.111 local terms energy: -125.932548 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -418.797478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.797478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.121141 (E_RNA) where: Base-Base interactions energy: -308.987 where: short stacking energy: -117.454 Base-Backbone interact. energy: -1.171 local terms energy: -121.963027 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 13.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -612.269962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.269962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.356226 (E_RNA) where: Base-Base interactions energy: -448.531 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.003 local terms energy: -163.822331 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -52.895 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: 63 Temperature: 0.950000 Total energy: -597.725259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951341 (E_RNA) where: Base-Base interactions energy: -441.090 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.002 local terms energy: -158.208555 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -597.665882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.665882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902388 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.122 local terms energy: -154.256915 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.229 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -555.612790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.059382 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.205 local terms energy: -145.884658 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -529.148199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.148199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.478567 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -147.973 Base-Backbone interact. energy: 3.223 local terms energy: -151.082910 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 2.330 (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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -572.733543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.204944 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.026 local terms energy: -151.863341 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.683 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: 63 Temperature: 1.200000 Total energy: -496.555149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.555149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.279614 (E_RNA) where: Base-Base interactions energy: -366.601 where: short stacking energy: -135.326 Base-Backbone interact. energy: -0.299 local terms energy: -131.609941 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -463.396812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.396812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.476116 (E_RNA) where: Base-Base interactions energy: -337.573 where: short stacking energy: -127.386 Base-Backbone interact. energy: -0.004 local terms energy: -135.195246 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -496.271085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.294797 (E_RNA) where: Base-Base interactions energy: -360.320 where: short stacking energy: -133.569 Base-Backbone interact. energy: -0.942 local terms energy: -140.612554 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -415.311719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.311719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.952484 (E_RNA) where: Base-Base interactions energy: -318.287 where: short stacking energy: -121.735 Base-Backbone interact. energy: 0.490 local terms energy: -111.155484 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 13.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -608.321719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.414566 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.000 local terms energy: -167.190607 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -613.441136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.441136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455937 (E_RNA) where: Base-Base interactions energy: -447.875 where: short stacking energy: -178.928 Base-Backbone interact. energy: -0.001 local terms energy: -165.579883 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -595.871982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138195 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.004 local terms energy: -150.718318 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -552.820032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550266 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.099 local terms energy: -141.279716 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -572.343493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.581467 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.001 local terms energy: -158.704010 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.275 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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -522.993792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.993792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.312439 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.281 local terms energy: -135.805333 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -517.706940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.706940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.993005 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -144.601 Base-Backbone interact. energy: 6.727 local terms energy: -138.446043 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -454.951343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.951343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.969486 (E_RNA) where: Base-Base interactions energy: -337.660 where: short stacking energy: -119.130 Base-Backbone interact. energy: -0.047 local terms energy: -119.898883 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -505.706299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.706299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.666548 (E_RNA) where: Base-Base interactions energy: -370.372 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.564 local terms energy: -135.730985 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -392.070312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.070312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.023270 (E_RNA) where: Base-Base interactions energy: -293.265 where: short stacking energy: -109.897 Base-Backbone interact. energy: -1.179 local terms energy: -104.579250 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -610.410998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.410998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864139 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.588 local terms energy: -168.595122 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -603.896153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.896153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.291678 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.044 local terms energy: -171.042069 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -601.559795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.776842 (E_RNA) where: Base-Base interactions energy: -445.015 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.002 local terms energy: -156.759694 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -575.683828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.683828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.979702 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.159 local terms energy: -152.482847 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -578.486420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.486420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885219 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.000 local terms energy: -156.424923 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -48.867 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: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -526.654666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.654666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463763 (E_RNA) where: Base-Base interactions energy: -389.953 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.260 local terms energy: -138.523213 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -509.665338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.665338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.210874 (E_RNA) where: Base-Base interactions energy: -382.459 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.846 local terms energy: -130.905791 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 4.546 (S_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: 65 Temperature: 1.250000 Total energy: -516.208910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.208910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.498409 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -146.105 Base-Backbone interact. energy: -1.416 local terms energy: -116.923183 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -465.787642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.787642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.957533 (E_RNA) where: Base-Base interactions energy: -340.788 where: short stacking energy: -126.805 Base-Backbone interact. energy: 0.421 local terms energy: -129.590265 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -396.470635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.470635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.365496 (E_RNA) where: Base-Base interactions energy: -289.104 where: short stacking energy: -114.144 Base-Backbone interact. energy: 1.415 local terms energy: -126.676565 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 17.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -606.368567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.368567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.898292 (E_RNA) where: Base-Base interactions energy: -441.808 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.001 local terms energy: -165.596050 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -604.259783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.259783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336793 (E_RNA) where: Base-Base interactions energy: -448.720 where: short stacking energy: -172.718 Base-Backbone interact. energy: 0.805 local terms energy: -156.421581 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -604.009109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.009109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319143 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -177.377 Base-Backbone interact. energy: -0.001 local terms energy: -155.084138 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -51.028 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -562.154436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.534080 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.013 local terms energy: -148.211795 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -579.253083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.253083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534535 (E_RNA) where: Base-Base interactions energy: -423.903 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.211 local terms energy: -155.420269 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.579 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: 66 Temperature: 1.150000 Total energy: -514.469233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.469233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.480804 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -140.077 Base-Backbone interact. energy: 0.791 local terms energy: -130.880765 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -508.257451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.257451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.520162 (E_RNA) where: Base-Base interactions energy: -381.888 where: short stacking energy: -146.781 Base-Backbone interact. energy: 2.481 local terms energy: -135.113975 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -512.545823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.545823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416692 (E_RNA) where: Base-Base interactions energy: -375.089 where: short stacking energy: -135.902 Base-Backbone interact. energy: 0.107 local terms energy: -138.435306 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -39.061 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: 66 Temperature: 1.300000 Total energy: -483.055369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.055369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.100549 (E_RNA) where: Base-Base interactions energy: -363.578 where: short stacking energy: -136.880 Base-Backbone interact. energy: 3.403 local terms energy: -124.925377 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -404.921774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.921774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.733129 (E_RNA) where: Base-Base interactions energy: -287.821 where: short stacking energy: -105.251 Base-Backbone interact. energy: 1.659 local terms energy: -124.571073 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -607.240413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.240413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.395311 (E_RNA) where: Base-Base interactions energy: -443.415 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.001 local terms energy: -163.979556 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -606.370318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.734448 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.005 local terms energy: -171.041721 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -594.857502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.995132 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.016 local terms energy: -166.069303 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -592.821806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241698 (E_RNA) where: Base-Base interactions energy: -443.571 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.008 local terms energy: -149.663229 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -561.584143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016459 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -158.451 Base-Backbone interact. energy: 1.790 local terms energy: -148.305472 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -43.382 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: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -518.539447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.539447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.132880 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -143.913 Base-Backbone interact. energy: 2.215 local terms energy: -132.052849 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -521.001279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.001279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.709996 (E_RNA) where: Base-Base interactions energy: -375.592 where: short stacking energy: -133.517 Base-Backbone interact. energy: -0.747 local terms energy: -145.371035 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -479.355529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.355529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.071813 (E_RNA) where: Base-Base interactions energy: -347.479 where: short stacking energy: -132.133 Base-Backbone interact. energy: -0.200 local terms energy: -137.392724 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -503.671785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.671785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.113995 (E_RNA) where: Base-Base interactions energy: -380.361 where: short stacking energy: -141.421 Base-Backbone interact. energy: 0.870 local terms energy: -126.623054 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -379.789290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.789290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.334199 (E_RNA) where: Base-Base interactions energy: -283.235 where: short stacking energy: -114.366 Base-Backbone interact. energy: -1.168 local terms energy: -109.931271 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 14.545 (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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -604.048645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.048645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508994 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.291 local terms energy: -167.489696 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -50.800 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: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -603.390187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.829945 (E_RNA) where: Base-Base interactions energy: -433.929 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.007 local terms energy: -169.894555 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.658 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -600.834495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.834495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962161 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -165.873 Base-Backbone interact. energy: 0.111 local terms energy: -159.570954 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -594.127350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448878 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.289 local terms energy: -162.211486 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -549.722527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.722527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.129240 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.003 local terms energy: -145.024731 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -41.484 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -516.994204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.994204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.378858 (E_RNA) where: Base-Base interactions energy: -390.668 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.412 local terms energy: -127.298626 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -521.837304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.837304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.252431 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -152.108 Base-Backbone interact. energy: 0.526 local terms energy: -122.273568 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -494.672952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.672952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.812657 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -148.043 Base-Backbone interact. energy: 4.165 local terms energy: -120.636905 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -500.869498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.869498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.367282 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -135.575 Base-Backbone interact. energy: -1.026 local terms energy: -123.137061 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -427.935482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.935482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.952421 (E_RNA) where: Base-Base interactions energy: -325.286 where: short stacking energy: -127.409 Base-Backbone interact. energy: 0.127 local terms energy: -113.793230 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 11.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -611.446911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.446911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.515103 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.003 local terms energy: -169.612108 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -50.846 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -603.188258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.289092 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.135 local terms energy: -168.043405 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -52.300 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -597.514380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.514380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897091 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.241 local terms energy: -164.220448 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.136165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.136165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373405 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.003 local terms energy: -148.158148 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -568.442801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723487 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -164.320 Base-Backbone interact. energy: 0.195 local terms energy: -150.114818 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -42.379 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -529.096600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.096600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.383809 (E_RNA) where: Base-Base interactions energy: -395.824 where: short stacking energy: -148.603 Base-Backbone interact. energy: 1.008 local terms energy: -134.568017 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -41.074 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -518.011571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.011571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.804401 (E_RNA) where: Base-Base interactions energy: -380.199 where: short stacking energy: -145.950 Base-Backbone interact. energy: 2.253 local terms energy: -140.858977 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -509.657271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.657271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.264299 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -133.173 Base-Backbone interact. energy: 0.997 local terms energy: -127.145256 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -473.244728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.244728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.970583 (E_RNA) where: Base-Base interactions energy: -343.697 where: short stacking energy: -129.885 Base-Backbone interact. energy: -0.763 local terms energy: -130.510406 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -443.346915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.346915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.773941 (E_RNA) where: Base-Base interactions energy: -330.733 where: short stacking energy: -123.769 Base-Backbone interact. energy: 0.474 local terms energy: -123.514284 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -618.110961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.110961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.162383 (E_RNA) where: Base-Base interactions energy: -451.057 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.001 local terms energy: -167.104407 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -50.188 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -604.938931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.938931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.063948 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.004 local terms energy: -163.161594 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -596.344174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.344174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.640146 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.187 local terms energy: -164.170596 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -582.978065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.978065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293190 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.044 local terms energy: -151.819992 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -50.342 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -559.765990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.765990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157142 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.184 local terms energy: -150.459646 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -529.963843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.963843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.969340 (E_RNA) where: Base-Base interactions energy: -374.153 where: short stacking energy: -143.649 Base-Backbone interact. energy: -1.258 local terms energy: -156.558288 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -532.322790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.322790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.557651 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -144.774 Base-Backbone interact. energy: -1.110 local terms energy: -144.223842 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -40.014 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -516.720555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.720555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.895139 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.821 local terms energy: -145.274520 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 3.175 (S_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: 70 Temperature: 1.300000 Total energy: -465.013107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.013107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.714254 (E_RNA) where: Base-Base interactions energy: -339.846 where: short stacking energy: -127.613 Base-Backbone interact. energy: 3.142 local terms energy: -133.011017 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 4.701 (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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -438.772067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.772067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.771927 (E_RNA) where: Base-Base interactions energy: -329.083 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.557 local terms energy: -118.131657 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -616.063521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.063521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.427840 (E_RNA) where: Base-Base interactions energy: -446.054 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -170.373337 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -607.555072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.811493 (E_RNA) where: Base-Base interactions energy: -438.018 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.000 local terms energy: -169.798072 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -596.602725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.602725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939646 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.003 local terms energy: -160.322502 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -584.102840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246867 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.004 local terms energy: -156.205333 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -48.996 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -560.451581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.451581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.848388 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.194 local terms energy: -151.185756 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -524.012889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.012889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.663517 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -146.850 Base-Backbone interact. energy: 0.991 local terms energy: -135.478061 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -525.057281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.057281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.297226 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -134.002 Base-Backbone interact. energy: -0.216 local terms energy: -141.371643 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -509.683127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.683127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.499552 (E_RNA) where: Base-Base interactions energy: -390.037 where: short stacking energy: -145.296 Base-Backbone interact. energy: 5.168 local terms energy: -125.630049 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -37.563 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: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -442.977588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.977588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.658941 (E_RNA) where: Base-Base interactions energy: -333.056 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.244 local terms energy: -112.358524 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -433.125973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.125973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.418839 (E_RNA) where: Base-Base interactions energy: -325.234 where: short stacking energy: -123.616 Base-Backbone interact. energy: -1.721 local terms energy: -114.463861 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -615.352510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.352510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.560515 (E_RNA) where: Base-Base interactions energy: -447.611 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.001 local terms energy: -167.948488 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -599.181112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.181112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.598625 (E_RNA) where: Base-Base interactions energy: -440.896 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.004 local terms energy: -159.073438 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -595.818841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.818841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.034330 (E_RNA) where: Base-Base interactions energy: -438.729 where: short stacking energy: -174.880 Base-Backbone interact. energy: -0.123 local terms energy: -157.182170 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.454 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -581.783528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.783528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930035 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.003 local terms energy: -148.102264 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -520.534686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.534686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.466178 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -147.104 Base-Backbone interact. energy: 3.794 local terms energy: -139.481885 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -38.794 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -546.973203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.973203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727591 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.090 local terms energy: -138.563789 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -42.877 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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -533.622283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.622283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.295539 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -143.780 Base-Backbone interact. energy: 3.204 local terms energy: -145.321169 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -515.815534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.815534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.026816 (E_RNA) where: Base-Base interactions energy: -376.841 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.411 local terms energy: -139.775306 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 1.211 (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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -441.768211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.768211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.657738 (E_RNA) where: Base-Base interactions energy: -330.268 where: short stacking energy: -126.655 Base-Backbone interact. energy: -1.711 local terms energy: -116.678867 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -453.573024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.573024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.131354 (E_RNA) where: Base-Base interactions energy: -344.068 where: short stacking energy: -126.752 Base-Backbone interact. energy: 2.414 local terms energy: -113.477138 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -616.175889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.175889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.436020 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.000 local terms energy: -175.655571 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -596.542330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958430 (E_RNA) where: Base-Base interactions energy: -435.260 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.042 local terms energy: -161.656100 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -610.976935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.182795 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.001 local terms energy: -168.379532 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -592.711104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050851 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.001 local terms energy: -160.506051 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -529.028688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.028688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.443732 (E_RNA) where: Base-Base interactions energy: -393.858 where: short stacking energy: -151.195 Base-Backbone interact. energy: 0.630 local terms energy: -139.216055 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -527.641855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.641855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.069199 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -151.637 Base-Backbone interact. energy: 4.215 local terms energy: -136.870393 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -543.174987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.460687 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.065 local terms energy: -136.641966 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -517.972975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.972975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.720985 (E_RNA) where: Base-Base interactions energy: -396.473 where: short stacking energy: -141.811 Base-Backbone interact. energy: -1.091 local terms energy: -122.286394 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.748 (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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -461.068665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.068665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.401716 (E_RNA) where: Base-Base interactions energy: -332.725 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.601 local terms energy: -144.075060 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 16.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -463.539779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.539779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.394569 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -134.006 Base-Backbone interact. energy: 2.678 local terms energy: -120.412667 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -621.222635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.222635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.509578 (E_RNA) where: Base-Base interactions energy: -448.541 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.001 local terms energy: -172.967430 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -602.478484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.478484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.774235 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.001 local terms energy: -165.511852 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.853 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -602.622469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780619 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.002 local terms energy: -160.065216 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -584.168286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.551902 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.062 local terms energy: -158.588393 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.961 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -533.636514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.636514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.048529 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -143.136 Base-Backbone interact. energy: 4.078 local terms energy: -133.459010 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -527.527999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.527999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.226219 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -139.582 Base-Backbone interact. energy: 0.507 local terms energy: -135.986513 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -534.751432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.751432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.251415 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.723 local terms energy: -138.392289 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -536.283408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.283408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.972187 (E_RNA) where: Base-Base interactions energy: -400.025 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.041 local terms energy: -136.906933 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -466.286503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.286503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.689217 (E_RNA) where: Base-Base interactions energy: -352.240 where: short stacking energy: -118.373 Base-Backbone interact. energy: 0.319 local terms energy: -115.767866 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -431.166356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.166356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.362371 (E_RNA) where: Base-Base interactions energy: -314.344 where: short stacking energy: -121.054 Base-Backbone interact. energy: 1.209 local terms energy: -126.227412 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -616.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.888594 (E_RNA) where: Base-Base interactions energy: -446.401 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.001 local terms energy: -170.487120 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.922 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -607.594069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.736424 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.000 local terms energy: -165.319475 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -588.405642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531990 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.005 local terms energy: -148.951594 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -49.928 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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -589.967519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070689 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.006 local terms energy: -159.159516 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.948 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -545.041524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.041524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.455672 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -144.289 Base-Backbone interact. energy: 0.062 local terms energy: -147.913570 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -42.324 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -530.551501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.551501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.088426 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.708 local terms energy: -128.494525 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -527.910560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.910560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.838132 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -144.599 Base-Backbone interact. energy: 0.751 local terms energy: -146.375996 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -540.340951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.808027 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.020 local terms energy: -130.333200 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -472.023675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.023675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.613039 (E_RNA) where: Base-Base interactions energy: -354.655 where: short stacking energy: -130.530 Base-Backbone interact. energy: 0.218 local terms energy: -120.176281 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -439.422045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.245685 (E_RNA) where: Base-Base interactions energy: -327.202 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.675 local terms energy: -120.368960 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -620.799793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.799793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.881668 (E_RNA) where: Base-Base interactions energy: -445.874 where: short stacking energy: -175.715 Base-Backbone interact. energy: -0.000 local terms energy: -175.007279 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -50.001 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: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -605.259005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.259005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749878 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.000 local terms energy: -164.687482 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -597.509043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.509043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625535 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.001 local terms energy: -157.072031 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -595.433301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.433301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.804483 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.001 local terms energy: -166.452307 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.401 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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -548.033376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.363245 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -152.934 Base-Backbone interact. energy: 1.798 local terms energy: -141.460788 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -41.555 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -528.977501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.977501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.371667 (E_RNA) where: Base-Base interactions energy: -395.575 where: short stacking energy: -140.153 Base-Backbone interact. energy: -0.614 local terms energy: -133.182018 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -39.063 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -553.603880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.856058 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -154.391 Base-Backbone interact. energy: 0.771 local terms energy: -136.112414 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -518.380410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.380410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518473 (E_RNA) where: Base-Base interactions energy: -397.797 where: short stacking energy: -148.837 Base-Backbone interact. energy: 3.369 local terms energy: -124.090561 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -40.461 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -461.407434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.407434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.738505 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -125.462 Base-Backbone interact. energy: -0.286 local terms energy: -117.084624 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -420.743850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.743850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.483336 (E_RNA) where: Base-Base interactions energy: -315.708 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.652 local terms energy: -117.123817 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 12.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -609.241122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.427642 (E_RNA) where: Base-Base interactions energy: -444.914 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.041 local terms energy: -164.472112 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -601.760238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.760238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945172 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.042 local terms energy: -161.745566 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -592.978194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215878 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.001 local terms energy: -152.746004 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -598.971305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.971305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.046126 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.010 local terms energy: -159.862379 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -51.034 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -546.479431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.479431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860031 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -148.855 Base-Backbone interact. energy: 0.297 local terms energy: -139.387021 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -547.530928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.530928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857307 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.036 local terms energy: -142.768978 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -39.764 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: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -530.101782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.101782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.090313 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -141.715 Base-Backbone interact. energy: -0.365 local terms energy: -141.859615 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 1.989 (S_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: 77 Temperature: 1.250000 Total energy: -518.613761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.613761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.394084 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.716 local terms energy: -129.218662 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -459.180493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.180493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.020598 (E_RNA) where: Base-Base interactions energy: -338.269 where: short stacking energy: -132.321 Base-Backbone interact. energy: -0.256 local terms energy: -122.495554 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -440.603212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.603212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.067427 (E_RNA) where: Base-Base interactions energy: -328.448 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.594 local terms energy: -116.026187 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -607.755824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.792258 (E_RNA) where: Base-Base interactions energy: -449.494 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.003 local terms energy: -158.295415 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -48.290 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: 78 Temperature: 0.950000 Total energy: -614.788473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.788473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901411 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.004 local terms energy: -171.373791 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -52.140 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -602.351232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429222 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.004 local terms energy: -168.583138 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -585.475299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586042 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.291 local terms energy: -151.096537 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -553.486885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.722609 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.020 local terms energy: -147.821210 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -521.522337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.522337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.140579 (E_RNA) where: Base-Base interactions energy: -390.690 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.495 local terms energy: -130.955414 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -40.750 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: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -536.543964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.543964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.856522 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.304 local terms energy: -129.710001 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -515.546671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.546671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.191144 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.550 local terms energy: -141.707394 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -456.466522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.466522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.065352 (E_RNA) where: Base-Base interactions energy: -349.077 where: short stacking energy: -128.258 Base-Backbone interact. energy: 6.424 local terms energy: -117.412695 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 3.599 (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: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -437.659623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.659623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.265049 (E_RNA) where: Base-Base interactions energy: -335.163 where: short stacking energy: -131.957 Base-Backbone interact. energy: -0.552 local terms energy: -110.549553 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -611.167180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.167180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.343105 (E_RNA) where: Base-Base interactions energy: -449.607 where: short stacking energy: -176.935 Base-Backbone interact. energy: -0.000 local terms energy: -162.160194 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -602.198689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.198689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.269760 (E_RNA) where: Base-Base interactions energy: -447.873 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.041 local terms energy: -154.832625 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -591.763262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077167 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.002 local terms energy: -158.646943 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.660 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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -582.819802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.021070 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.015 local terms energy: -157.372567 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -557.734117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.734117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.127266 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.046 local terms energy: -145.960242 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -552.849780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.849780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115671 (E_RNA) where: Base-Base interactions energy: -402.436 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.765 local terms energy: -149.914708 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -526.237944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.660995 (E_RNA) where: Base-Base interactions energy: -392.065 where: short stacking energy: -147.557 Base-Backbone interact. energy: 1.672 local terms energy: -136.268491 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -517.356347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.356347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.938881 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -142.429 Base-Backbone interact. energy: -1.355 local terms energy: -119.262083 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -41.791 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -466.651915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.651915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.184204 (E_RNA) where: Base-Base interactions energy: -342.817 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.637 local terms energy: -124.730546 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -429.592761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.592761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.652758 (E_RNA) where: Base-Base interactions energy: -317.847 where: short stacking energy: -117.496 Base-Backbone interact. energy: -1.770 local terms energy: -116.036338 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 6.060 (S_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: 80 Temperature: 0.900000 Total energy: -604.090112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.090112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.288239 (E_RNA) where: Base-Base interactions energy: -446.034 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.000 local terms energy: -159.351584 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -595.367265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.646237 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.291 local terms energy: -160.941010 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -592.759282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.759282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.099747 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.006 local terms energy: -159.582688 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -581.561578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.561578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713252 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.002 local terms energy: -147.048032 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.259 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -562.038970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345737 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -160.133 Base-Backbone interact. energy: 0.415 local terms energy: -141.046006 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -42.198 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: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -520.876529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.876529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.660539 (E_RNA) where: Base-Base interactions energy: -390.558 where: short stacking energy: -140.145 Base-Backbone interact. energy: 1.283 local terms energy: -132.385846 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -530.386670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.386670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.186187 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.009 local terms energy: -141.464346 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -43.845 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -503.185338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.185338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.647512 (E_RNA) where: Base-Base interactions energy: -375.725 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.432 local terms energy: -132.490487 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -481.211357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.211357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.373972 (E_RNA) where: Base-Base interactions energy: -351.987 where: short stacking energy: -128.678 Base-Backbone interact. energy: -0.474 local terms energy: -129.912674 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -418.009230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.009230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.514102 (E_RNA) where: Base-Base interactions energy: -311.482 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.055 local terms energy: -120.976669 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 14.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -599.134036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326347 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.008 local terms energy: -163.100252 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -597.780418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800878 (E_RNA) where: Base-Base interactions energy: -432.554 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.015 local terms energy: -165.231889 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -587.874429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101409 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.006 local terms energy: -157.722938 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -48.603 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -585.405419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.405419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586607 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.042 local terms energy: -150.448595 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -565.059820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.302255 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.067 local terms energy: -145.467596 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -42.628 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -518.171510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.171510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.667631 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -144.443 Base-Backbone interact. energy: -0.234 local terms energy: -130.579774 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -534.938852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.938852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.495584 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -143.950 Base-Backbone interact. energy: 1.164 local terms energy: -138.848455 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -502.500070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.500070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.710926 (E_RNA) where: Base-Base interactions energy: -366.889 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.764 local terms energy: -137.057433 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 2.211 (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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -455.588520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.588520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.011306 (E_RNA) where: Base-Base interactions energy: -339.084 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.710 local terms energy: -116.217174 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -403.530506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.530506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.628636 (E_RNA) where: Base-Base interactions energy: -292.350 where: short stacking energy: -111.663 Base-Backbone interact. energy: 1.864 local terms energy: -129.142428 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 16.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -599.854185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.854185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251370 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.003 local terms energy: -158.646649 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -607.840272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.840272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.005845 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.002 local terms energy: -166.103439 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -582.587356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.587356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.058680 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.086 local terms energy: -155.637899 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -580.489344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.489344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.099680 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.001 local terms energy: -155.329783 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -540.885676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.885676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242832 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -149.810 Base-Backbone interact. energy: 0.160 local terms energy: -143.581058 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -41.568 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -543.685417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.685417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.378600 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.014 local terms energy: -142.856997 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -516.310232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.310232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.093111 (E_RNA) where: Base-Base interactions energy: -391.350 where: short stacking energy: -141.577 Base-Backbone interact. energy: 3.947 local terms energy: -129.690001 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -495.859493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.859493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.534945 (E_RNA) where: Base-Base interactions energy: -371.657 where: short stacking energy: -124.946 Base-Backbone interact. energy: -0.689 local terms energy: -124.189416 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -35.083 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: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -425.606709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.606709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.166612 (E_RNA) where: Base-Base interactions energy: -316.391 where: short stacking energy: -113.271 Base-Backbone interact. energy: 3.159 local terms energy: -122.934582 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -455.000703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.242779 (E_RNA) where: Base-Base interactions energy: -337.551 where: short stacking energy: -122.926 Base-Backbone interact. energy: -0.081 local terms energy: -120.610785 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -612.519772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.519772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.824681 (E_RNA) where: Base-Base interactions energy: -445.869 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.010 local terms energy: -166.945652 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -590.309865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.442890 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.001 local terms energy: -162.400020 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -50.890 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -601.116737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500179 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.001 local terms energy: -163.114068 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -585.956364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.130080 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.001 local terms energy: -145.114030 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -547.106867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485921 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -148.593 Base-Backbone interact. energy: 0.556 local terms energy: -144.546291 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -551.388254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.388254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673623 (E_RNA) where: Base-Base interactions energy: -414.618 where: short stacking energy: -151.178 Base-Backbone interact. energy: 0.484 local terms energy: -137.539359 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -520.303816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.303816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.682918 (E_RNA) where: Base-Base interactions energy: -392.443 where: short stacking energy: -144.768 Base-Backbone interact. energy: 5.064 local terms energy: -133.303774 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -41.149 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: 83 Temperature: 1.250000 Total energy: -516.849460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.849460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.419492 (E_RNA) where: Base-Base interactions energy: -388.043 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.655 local terms energy: -130.720963 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -433.124486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.124486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.351232 (E_RNA) where: Base-Base interactions energy: -321.664 where: short stacking energy: -122.180 Base-Backbone interact. energy: -0.614 local terms energy: -121.073816 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -466.533183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.533183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.698925 (E_RNA) where: Base-Base interactions energy: -342.583 where: short stacking energy: -129.348 Base-Backbone interact. energy: -0.086 local terms energy: -126.029032 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -608.568310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.568310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.847449 (E_RNA) where: Base-Base interactions energy: -447.225 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.000 local terms energy: -161.622366 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -47.848 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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -601.352713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.352713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458601 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.006 local terms energy: -163.128013 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -51.283 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -583.683842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.683842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952424 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.043 local terms energy: -152.964779 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -591.571295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.571295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.701772 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -170.588 Base-Backbone interact. energy: 1.256 local terms energy: -157.652466 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -549.532002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.532002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120864 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.213 local terms energy: -131.787857 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -534.171297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.171297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.500961 (E_RNA) where: Base-Base interactions energy: -390.997 where: short stacking energy: -137.995 Base-Backbone interact. energy: -1.216 local terms energy: -142.288058 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -511.708210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.708210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.947350 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -139.772 Base-Backbone interact. energy: -2.732 local terms energy: -140.382329 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -496.279587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.279587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.895924 (E_RNA) where: Base-Base interactions energy: -380.581 where: short stacking energy: -135.528 Base-Backbone interact. energy: -0.826 local terms energy: -115.488836 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -39.715 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: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -484.760427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.760427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.639487 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -138.850 Base-Backbone interact. energy: -1.343 local terms energy: -124.897072 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -445.581071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.581071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.333803 (E_RNA) where: Base-Base interactions energy: -324.818 where: short stacking energy: -127.664 Base-Backbone interact. energy: 2.118 local terms energy: -132.633458 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -604.107019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.151803 (E_RNA) where: Base-Base interactions energy: -449.045 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.007 local terms energy: -155.099346 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -596.715952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919883 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.004 local terms energy: -155.060106 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.550 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: 85 Temperature: 1.000000 Total energy: -576.970627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.970627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.169718 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.003 local terms energy: -156.813442 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -559.659637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.659637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.305492 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -148.579 Base-Backbone interact. energy: 1.917 local terms energy: -149.053972 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -590.379247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514801 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.001 local terms energy: -159.034838 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -530.200626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.200626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.086763 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -139.986 Base-Backbone interact. energy: -1.638 local terms energy: -143.308620 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -527.544353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.544353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.978569 (E_RNA) where: Base-Base interactions energy: -393.442 where: short stacking energy: -147.398 Base-Backbone interact. energy: 0.299 local terms energy: -134.836143 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -484.930293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.930293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.562706 (E_RNA) where: Base-Base interactions energy: -364.889 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.435 local terms energy: -120.238766 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -34.440 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: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -496.435531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.435531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.966686 (E_RNA) where: Base-Base interactions energy: -384.508 where: short stacking energy: -140.644 Base-Backbone interact. energy: 0.746 local terms energy: -113.204407 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.284 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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -477.410137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.410137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.925636 (E_RNA) where: Base-Base interactions energy: -368.041 where: short stacking energy: -138.384 Base-Backbone interact. energy: 0.063 local terms energy: -112.948082 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -600.480219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592329 (E_RNA) where: Base-Base interactions energy: -444.582 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.046 local terms energy: -155.963900 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -46.946 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: 86 Temperature: 0.950000 Total energy: -597.018913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.018913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.508460 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.043 local terms energy: -161.051699 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -588.643378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.643378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790618 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.033 local terms energy: -148.583286 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -561.389084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.389084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760863 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.447 local terms energy: -148.976864 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -40.540 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: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -584.806428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.806428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.196004 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.001 local terms energy: -152.272434 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.386 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -504.981875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.981875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.504002 (E_RNA) where: Base-Base interactions energy: -370.188 where: short stacking energy: -135.517 Base-Backbone interact. energy: -0.014 local terms energy: -135.302325 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -35.054 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -501.785548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.785548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.616963 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -134.574 Base-Backbone interact. energy: 0.259 local terms energy: -134.867350 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -512.672021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.672021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.342283 (E_RNA) where: Base-Base interactions energy: -381.131 where: short stacking energy: -142.129 Base-Backbone interact. energy: 1.931 local terms energy: -134.142919 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -40.003 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -492.956465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.956465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.966378 (E_RNA) where: Base-Base interactions energy: -369.610 where: short stacking energy: -134.130 Base-Backbone interact. energy: -0.249 local terms energy: -129.107324 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -467.868324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.868324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.200208 (E_RNA) where: Base-Base interactions energy: -358.900 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.080 local terms energy: -110.219527 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -609.107578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.107578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.221760 (E_RNA) where: Base-Base interactions energy: -447.133 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.000 local terms energy: -162.088559 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.582 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: 87 Temperature: 0.950000 Total energy: -597.458258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.458258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839938 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.123 local terms energy: -159.592184 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -592.206226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688382 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.005 local terms energy: -159.098057 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -589.163163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282262 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.001 local terms energy: -152.986304 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.076 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: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -556.219839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.219839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.375929 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.212 local terms energy: -145.285868 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -515.310437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.310437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.089388 (E_RNA) where: Base-Base interactions energy: -378.374 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.526 local terms energy: -138.189596 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -503.576068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.576068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.272243 (E_RNA) where: Base-Base interactions energy: -379.877 where: short stacking energy: -137.475 Base-Backbone interact. energy: 0.519 local terms energy: -124.914588 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -511.837878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.837878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.570851 (E_RNA) where: Base-Base interactions energy: -391.118 where: short stacking energy: -143.923 Base-Backbone interact. energy: 3.893 local terms energy: -125.345595 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -492.753318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.753318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728036 (E_RNA) where: Base-Base interactions energy: -378.590 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.489 local terms energy: -121.649627 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -496.025218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.025218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.538807 (E_RNA) where: Base-Base interactions energy: -377.750 where: short stacking energy: -145.077 Base-Backbone interact. energy: 0.838 local terms energy: -120.626926 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -38.347 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: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -616.478792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.478792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.550268 (E_RNA) where: Base-Base interactions energy: -452.841 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.008 local terms energy: -163.701413 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.517 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -602.621924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.621924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.066992 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.008 local terms energy: -168.028455 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -593.056550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.436940 (E_RNA) where: Base-Base interactions energy: -440.230 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.123 local terms energy: -153.310690 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -582.752502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.752502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159479 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.003 local terms energy: -147.610111 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -562.995818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462270 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -159.574 Base-Backbone interact. energy: 3.698 local terms energy: -143.721287 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -521.095617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.095617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.755880 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -141.633 Base-Backbone interact. energy: 0.681 local terms energy: -143.636737 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 1.660 (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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -518.155518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.155518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627058 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -138.100 Base-Backbone interact. energy: 0.974 local terms energy: -140.983201 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -501.634003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.634003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.653107 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -135.809 Base-Backbone interact. energy: -0.193 local terms energy: -120.122616 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -488.214444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.214444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.523151 (E_RNA) where: Base-Base interactions energy: -359.902 where: short stacking energy: -131.711 Base-Backbone interact. energy: 1.638 local terms energy: -131.646649 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -478.711613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.711613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.918062 (E_RNA) where: Base-Base interactions energy: -356.729 where: short stacking energy: -142.789 Base-Backbone interact. energy: 1.155 local terms energy: -127.343820 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -603.747290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.747290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.958221 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.001 local terms energy: -164.225092 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -609.237559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.237559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.453861 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.001 local terms energy: -164.973388 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -598.249104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.249104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512055 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.001 local terms energy: -153.095936 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.938 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -587.671967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809102 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.000 local terms energy: -154.121145 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -562.909197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.909197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.455458 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -153.524 Base-Backbone interact. energy: 0.161 local terms energy: -157.790376 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -44.255 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -528.036720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.036720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657856 (E_RNA) where: Base-Base interactions energy: -407.133 where: short stacking energy: -149.928 Base-Backbone interact. energy: 5.047 local terms energy: -126.572633 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -547.548037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.548037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.900347 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -151.034 Base-Backbone interact. energy: -1.162 local terms energy: -140.297560 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -494.759334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.759334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.158976 (E_RNA) where: Base-Base interactions energy: -356.922 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.642 local terms energy: -140.595012 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -517.982607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.982607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.352146 (E_RNA) where: Base-Base interactions energy: -396.835 where: short stacking energy: -149.202 Base-Backbone interact. energy: 0.568 local terms energy: -122.085399 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -41.571 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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -496.617534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.617534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.460808 (E_RNA) where: Base-Base interactions energy: -375.145 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.437 local terms energy: -123.879044 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 2.843 (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: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -604.150268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.150268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.333421 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.000 local terms energy: -165.628843 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.646 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: 90 Temperature: 0.950000 Total energy: -600.644480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.644480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.681134 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.003 local terms energy: -157.814782 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -595.616769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.616769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.864330 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.178 local terms energy: -161.264080 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -583.526519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732477 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.007 local terms energy: -157.789660 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.572 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -526.563477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.563477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.246769 (E_RNA) where: Base-Base interactions energy: -395.859 where: short stacking energy: -148.892 Base-Backbone interact. energy: 10.502 local terms energy: -141.888818 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -40.134 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: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -547.353462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.058403 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.189 local terms energy: -142.834076 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -504.953585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.953585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.165137 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -137.271 Base-Backbone interact. energy: -0.196 local terms energy: -139.190140 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 3.212 (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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -526.783306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.783306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325231 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.063 local terms energy: -128.980246 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -502.049273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.049273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.978338 (E_RNA) where: Base-Base interactions energy: -368.609 where: short stacking energy: -137.946 Base-Backbone interact. energy: 0.197 local terms energy: -137.565800 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -510.742243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.742243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522398 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.509 local terms energy: -129.072933 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -39.573 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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -604.830617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.830617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.111225 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.294 local terms energy: -164.622759 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -598.445921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.445921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545256 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.044 local terms energy: -153.912964 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.936 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -597.063414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.063414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223133 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.098 local terms energy: -156.872111 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -591.519300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.519300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.603771 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.000 local terms energy: -166.321455 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.846 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -535.407221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.407221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.083428 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -149.963 Base-Backbone interact. energy: 3.292 local terms energy: -129.020307 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -38.589 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: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -542.811710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.811710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.261072 (E_RNA) where: Base-Base interactions energy: -393.916 where: short stacking energy: -146.036 Base-Backbone interact. energy: -0.023 local terms energy: -149.321658 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -508.216764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.659275 (E_RNA) where: Base-Base interactions energy: -379.420 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.405 local terms energy: -130.835095 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -518.505304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.505304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.212959 (E_RNA) where: Base-Base interactions energy: -388.055 where: short stacking energy: -145.922 Base-Backbone interact. energy: -1.154 local terms energy: -130.003606 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -38.893 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -512.069854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783550 (E_RNA) where: Base-Base interactions energy: -383.767 where: short stacking energy: -147.087 Base-Backbone interact. energy: -0.548 local terms energy: -131.469231 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -516.702887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.229527 (E_RNA) where: Base-Base interactions energy: -392.592 where: short stacking energy: -152.332 Base-Backbone interact. energy: 1.585 local terms energy: -126.821058 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -611.876471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.876471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.078134 (E_RNA) where: Base-Base interactions energy: -449.506 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.001 local terms energy: -162.570755 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -50.787 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: 92 Temperature: 0.950000 Total energy: -608.293834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.293834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.516893 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.006 local terms energy: -163.326552 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -48.863 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -594.237100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.237100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.842717 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.002 local terms energy: -161.752923 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -589.176647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.176647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.604398 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.013 local terms energy: -159.648518 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -536.077107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.373668 (E_RNA) where: Base-Base interactions energy: -402.118 where: short stacking energy: -142.974 Base-Backbone interact. energy: 0.614 local terms energy: -134.868864 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -545.121389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.248575 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -148.125 Base-Backbone interact. energy: 0.404 local terms energy: -140.388872 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -525.443475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.443475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.356439 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.220 local terms energy: -137.760078 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -39.448 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: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -487.373089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.373089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.992847 (E_RNA) where: Base-Base interactions energy: -372.425 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.439 local terms energy: -118.128712 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -33.899 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -528.988621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.988621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475899 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -143.525 Base-Backbone interact. energy: 1.367 local terms energy: -133.590840 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -501.295242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.295242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.084011 (E_RNA) where: Base-Base interactions energy: -369.955 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.511 local terms energy: -131.618010 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -605.529628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.529628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.677602 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.002 local terms energy: -173.944400 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.811 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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -602.358725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663500 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.211 local terms energy: -170.656008 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -600.841158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.841158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.235332 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.002 local terms energy: -155.718887 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -581.095749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250760 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.002 local terms energy: -151.320580 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.922 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: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -547.647450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.647450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.075762 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -152.489 Base-Backbone interact. energy: 0.756 local terms energy: -142.540498 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -517.363354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.363354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.325435 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.158 local terms energy: -139.322865 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -36.775 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: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -529.474448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.474448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.655037 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.092 local terms energy: -121.869716 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -41.942 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -537.333433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.333433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.619088 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -142.029 Base-Backbone interact. energy: -0.019 local terms energy: -147.090656 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -489.082835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.082835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.166602 (E_RNA) where: Base-Base interactions energy: -360.990 where: short stacking energy: -130.463 Base-Backbone interact. energy: -0.699 local terms energy: -129.478285 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -495.237312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.237312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.517470 (E_RNA) where: Base-Base interactions energy: -366.284 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.377 local terms energy: -133.856042 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -602.303929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.303929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.626314 (E_RNA) where: Base-Base interactions energy: -439.556 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.003 local terms energy: -163.066837 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -597.186427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.186427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503153 (E_RNA) where: Base-Base interactions energy: -436.787 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.001 local terms energy: -160.715029 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.060 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -602.259992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.259992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.426148 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.239 local terms energy: -157.391248 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -586.822621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.822621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048745 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.043 local terms energy: -155.300563 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -549.548784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.548784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.243457 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -145.474 Base-Backbone interact. energy: 0.923 local terms energy: -149.130615 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -514.645772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.645772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.123116 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.629 local terms energy: -119.143840 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -40.323 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -534.165792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.165792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.585215 (E_RNA) where: Base-Base interactions energy: -403.860 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.386 local terms energy: -130.711748 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -558.284173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.284173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630820 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.006 local terms energy: -145.044979 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -47.098 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: 94 Temperature: 1.300000 Total energy: -481.151669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.452936 (E_RNA) where: Base-Base interactions energy: -349.063 where: short stacking energy: -131.285 Base-Backbone interact. energy: 1.283 local terms energy: -137.672697 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 4.301 (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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -483.590405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.590405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.961407 (E_RNA) where: Base-Base interactions energy: -355.359 where: short stacking energy: -126.870 Base-Backbone interact. energy: -0.339 local terms energy: -131.263442 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.686795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.686795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.750654 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.002 local terms energy: -162.148853 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -601.118039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.118039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.286972 (E_RNA) where: Base-Base interactions energy: -442.880 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.061 local terms energy: -158.345639 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -593.818930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.818930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031309 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.002 local terms energy: -154.130479 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -587.187836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.283985 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.003 local terms energy: -155.889596 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -553.478180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.478180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122818 (E_RNA) where: Base-Base interactions energy: -406.749 where: short stacking energy: -150.770 Base-Backbone interact. energy: 0.697 local terms energy: -148.070789 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -41.279 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -542.186644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.186644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.975886 (E_RNA) where: Base-Base interactions energy: -409.606 where: short stacking energy: -153.874 Base-Backbone interact. energy: 3.449 local terms energy: -136.819053 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -42.571 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -519.725866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.249578 (E_RNA) where: Base-Base interactions energy: -400.361 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.840 local terms energy: -119.049152 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -554.017260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.017260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.623917 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.038 local terms energy: -141.870149 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -487.398363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.398363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.563301 (E_RNA) where: Base-Base interactions energy: -364.065 where: short stacking energy: -135.666 Base-Backbone interact. energy: 1.936 local terms energy: -130.434227 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -483.724399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.724399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.168728 (E_RNA) where: Base-Base interactions energy: -361.553 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.400 local terms energy: -132.215056 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 10.444 (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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -612.825042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.825042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.984167 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -167.885 Base-Backbone interact. energy: 0.161 local terms energy: -171.718449 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -604.862354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.862354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.023474 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.002 local terms energy: -167.487526 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -594.741856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.741856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.789717 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.001 local terms energy: -158.209189 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -587.422493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710581 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.293 local terms energy: -157.610276 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -559.697524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.697524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.310708 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.320 local terms energy: -148.657883 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -539.407233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.407233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.332028 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.222 local terms energy: -141.335722 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -569.532378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.828300 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -158.360 Base-Backbone interact. energy: 0.178 local terms energy: -148.405272 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -516.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.817569 (E_RNA) where: Base-Base interactions energy: -375.201 where: short stacking energy: -143.286 Base-Backbone interact. energy: 1.908 local terms energy: -144.524248 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -491.045380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.045380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.352548 (E_RNA) where: Base-Base interactions energy: -362.624 where: short stacking energy: -140.121 Base-Backbone interact. energy: 1.852 local terms energy: -138.580262 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 8.307 (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: 96 Temperature: 1.350000 Total energy: -466.004488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.004488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.919371 (E_RNA) where: Base-Base interactions energy: -358.985 where: short stacking energy: -129.184 Base-Backbone interact. energy: 1.847 local terms energy: -110.781379 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -609.237002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.237002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.348410 (E_RNA) where: Base-Base interactions energy: -439.449 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.004 local terms energy: -169.895249 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -594.430220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457144 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.156 local terms energy: -151.306652 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.159 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -608.907792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.907792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003456 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.001 local terms energy: -163.440337 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.657 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: 97 Temperature: 1.050000 Total energy: -589.365166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.749257 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.011 local terms energy: -157.659145 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -548.196872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.196872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.057586 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -153.955 Base-Backbone interact. energy: 0.425 local terms energy: -147.365727 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -43.438 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -584.268973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716405 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.003 local terms energy: -156.946775 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -533.727883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.727883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.835176 (E_RNA) where: Base-Base interactions energy: -391.518 where: short stacking energy: -148.158 Base-Backbone interact. energy: -1.917 local terms energy: -141.400147 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -42.084 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -490.503866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.503866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927730 (E_RNA) where: Base-Base interactions energy: -364.236 where: short stacking energy: -135.647 Base-Backbone interact. energy: -0.253 local terms energy: -131.438914 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 5.424 (S_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: 97 Temperature: 1.300000 Total energy: -507.102592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.102592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.373818 (E_RNA) where: Base-Base interactions energy: -364.964 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.039 local terms energy: -143.371203 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -469.960657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.675309 (E_RNA) where: Base-Base interactions energy: -348.381 where: short stacking energy: -125.566 Base-Backbone interact. energy: -0.875 local terms energy: -125.419889 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -610.132582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.132582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.186899 (E_RNA) where: Base-Base interactions energy: -447.270 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.001 local terms energy: -162.915659 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -595.143085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.143085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.253387 (E_RNA) where: Base-Base interactions energy: -444.167 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.044 local terms energy: -151.042355 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -607.980675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.980675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356930 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.289 local terms energy: -169.432549 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -588.374620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755444 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.001 local terms energy: -158.740122 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -582.214620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.214620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580258 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.001 local terms energy: -150.207045 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -545.950186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.950186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.570417 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -149.273 Base-Backbone interact. energy: 0.096 local terms energy: -152.246533 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -516.385997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.385997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.255751 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.730 local terms energy: -129.147531 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -473.868090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.868090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.704661 (E_RNA) where: Base-Base interactions energy: -346.175 where: short stacking energy: -133.984 Base-Backbone interact. energy: 3.440 local terms energy: -137.970328 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -506.229039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.770923 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.569 local terms energy: -123.646000 where: bonds (distance) C4'-P energy: -9.624 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -40.857 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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -480.906358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.906358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.004325 (E_RNA) where: Base-Base interactions energy: -357.444 where: short stacking energy: -139.195 Base-Backbone interact. energy: 1.367 local terms energy: -127.927253 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 3.098 (S_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: 99 Temperature: 0.900000 Total energy: -607.270563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.270563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.497111 (E_RNA) where: Base-Base interactions energy: -448.899 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.001 local terms energy: -158.597225 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.549 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: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -606.445926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.445926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697352 (E_RNA) where: Base-Base interactions energy: -444.749 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.011 local terms energy: -161.937108 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -591.697444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.697444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921625 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.077 local terms energy: -159.214989 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -586.231296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556422 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.041 local terms energy: -150.275820 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -580.636472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.636472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.769420 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.001 local terms energy: -150.177910 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -548.360083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.360083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.642955 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -157.988 Base-Backbone interact. energy: 0.621 local terms energy: -137.741637 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -531.495545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.495545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.883536 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -141.640 Base-Backbone interact. energy: 2.285 local terms energy: -142.053051 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -39.236 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -525.783488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.640704 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.679 local terms energy: -135.992630 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -482.845910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.845910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293968 (E_RNA) where: Base-Base interactions energy: -358.390 where: short stacking energy: -136.618 Base-Backbone interact. energy: -0.508 local terms energy: -127.395908 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -482.947772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.947772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.106404 (E_RNA) where: Base-Base interactions energy: -367.744 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.561 local terms energy: -116.826308 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -606.684857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.684857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.837949 (E_RNA) where: Base-Base interactions energy: -444.845 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.043 local terms energy: -161.949836 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -49.565 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -603.827929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.827929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070935 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.041 local terms energy: -163.091711 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -588.814603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.814603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019627 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.071 local terms energy: -155.323778 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -49.249 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -595.006373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.006373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193892 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.002 local terms energy: -153.557970 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -52.314 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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -583.408285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.521006 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.014 local terms energy: -155.865562 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -554.521940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.174984 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -157.928 Base-Backbone interact. energy: 0.647 local terms energy: -145.566217 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.653 (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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -530.660579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.660579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.153854 (E_RNA) where: Base-Base interactions energy: -393.716 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.654 local terms energy: -136.784007 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -41.884 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -519.313207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.313207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.000908 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -145.865 Base-Backbone interact. energy: 0.448 local terms energy: -130.225509 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -494.778804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.778804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.147700 (E_RNA) where: Base-Base interactions energy: -373.461 where: short stacking energy: -142.759 Base-Backbone interact. energy: -1.685 local terms energy: -125.083011 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -463.241028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.241028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.547052 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -126.241 Base-Backbone interact. energy: -0.127 local terms energy: -124.622942 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -607.674483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.674483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717863 (E_RNA) where: Base-Base interactions energy: -442.859 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.001 local terms energy: -164.857806 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -617.761775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.761775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.111690 (E_RNA) where: Base-Base interactions energy: -451.757 where: short stacking energy: -178.654 Base-Backbone interact. energy: -0.001 local terms energy: -166.836223 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -586.315166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.315166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.768923 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.001 local terms energy: -148.778768 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.195 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -591.704321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.772327 (E_RNA) where: Base-Base interactions energy: -426.669 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.414 local terms energy: -164.689149 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -52.304 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: 101 Temperature: 1.100000 Total energy: -594.233679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421198 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.002 local terms energy: -153.778547 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -535.427082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.427082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.006826 (E_RNA) where: Base-Base interactions energy: -394.359 where: short stacking energy: -141.402 Base-Backbone interact. energy: -1.222 local terms energy: -140.425393 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -535.874142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.874142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.448512 (E_RNA) where: Base-Base interactions energy: -399.784 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.102 local terms energy: -136.563203 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -499.618971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.618971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.151420 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -130.742 Base-Backbone interact. energy: 4.305 local terms energy: -124.561878 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -36.711 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -504.665390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.665390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.487267 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -139.569 Base-Backbone interact. energy: -1.207 local terms energy: -140.684594 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 2.822 (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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -460.667771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.667771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.451072 (E_RNA) where: Base-Base interactions energy: -334.480 where: short stacking energy: -132.278 Base-Backbone interact. energy: -0.118 local terms energy: -131.853147 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 5.783 (S_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: 102 Temperature: 0.900000 Total energy: -606.696746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952699 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.234 local terms energy: -166.367581 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.494 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -602.685203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.844067 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.001 local terms energy: -160.780660 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -52.211 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -594.476210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586250 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.009 local terms energy: -158.737863 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -589.068677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.068677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142005 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.000 local terms energy: -151.653580 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.516 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -575.916890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.095344 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.009 local terms energy: -148.007051 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -529.853739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.853739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.544211 (E_RNA) where: Base-Base interactions energy: -386.479 where: short stacking energy: -145.052 Base-Backbone interact. energy: 1.563 local terms energy: -145.627831 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -505.667712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.667712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.253029 (E_RNA) where: Base-Base interactions energy: -379.060 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.353 local terms energy: -129.839956 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -519.167303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.167303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.651734 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.082 local terms energy: -122.890840 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -504.536098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.536098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.387257 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -137.118 Base-Backbone interact. energy: 2.275 local terms energy: -144.846978 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -472.651510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.651510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.936988 (E_RNA) where: Base-Base interactions energy: -348.976 where: short stacking energy: -128.957 Base-Backbone interact. energy: -0.351 local terms energy: -124.610297 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -3.069 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 1.285 (S_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: 103 Temperature: 0.900000 Total energy: -611.970866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.970866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.129423 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.001 local terms energy: -164.210781 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -600.624786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.624786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884866 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.010 local terms energy: -165.572953 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -51.111 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -605.479643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855391 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.003 local terms energy: -166.197381 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -48.486 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -594.901764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.901764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034565 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.178 local terms energy: -158.697725 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -586.516837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.516837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.850784 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.042 local terms energy: -161.746179 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.259 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -534.401898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.401898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.808689 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -146.991 Base-Backbone interact. energy: 1.558 local terms energy: -131.659011 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -506.708162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.708162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.306409 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -140.093 Base-Backbone interact. energy: 3.435 local terms energy: -139.625897 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -495.658753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.658753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.925479 (E_RNA) where: Base-Base interactions energy: -360.937 where: short stacking energy: -125.029 Base-Backbone interact. energy: -0.833 local terms energy: -135.155084 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -500.121558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.121558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.473752 (E_RNA) where: Base-Base interactions energy: -381.458 where: short stacking energy: -141.055 Base-Backbone interact. energy: 2.630 local terms energy: -121.645952 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -461.186645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.186645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.140437 (E_RNA) where: Base-Base interactions energy: -346.137 where: short stacking energy: -138.958 Base-Backbone interact. energy: -0.033 local terms energy: -117.969968 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 2.954 (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: 104 Temperature: 0.900000 Total energy: -600.765549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358196 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.034 local terms energy: -168.547038 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -613.926097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.926097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.355981 (E_RNA) where: Base-Base interactions energy: -446.333 where: short stacking energy: -175.536 Base-Backbone interact. energy: -0.003 local terms energy: -168.020601 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.174 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -595.168152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.168152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442134 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.005 local terms energy: -162.936295 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -590.856146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.856146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004489 (E_RNA) where: Base-Base interactions energy: -432.330 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.156 local terms energy: -158.518707 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -584.699014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862960 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.787 local terms energy: -148.377926 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -524.806825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.806825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.518890 (E_RNA) where: Base-Base interactions energy: -384.949 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.177 local terms energy: -140.392487 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -36.292 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -523.005563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.005563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.437363 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -147.774 Base-Backbone interact. energy: 0.626 local terms energy: -130.981498 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -40.077 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -511.735000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.735000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.262136 (E_RNA) where: Base-Base interactions energy: -383.359 where: short stacking energy: -139.490 Base-Backbone interact. energy: 1.265 local terms energy: -131.168538 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -497.290531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.290531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.242405 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -144.766 Base-Backbone interact. energy: 2.585 local terms energy: -118.333480 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -480.240018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.240018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.389537 (E_RNA) where: Base-Base interactions energy: -344.361 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.107 local terms energy: -141.920870 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -605.712792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813647 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.042 local terms energy: -164.082690 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -604.799734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878120 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.002 local terms energy: -164.631712 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -51.269 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -593.823401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.823401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235503 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.001 local terms energy: -157.325834 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -593.294410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554235 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.078 local terms energy: -158.326102 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -50.394 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -581.380335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953404 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.042 local terms energy: -151.750424 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -524.856354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.856354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.215400 (E_RNA) where: Base-Base interactions energy: -398.559 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.577 local terms energy: -126.079447 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -38.759 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -520.585715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.585715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.995436 (E_RNA) where: Base-Base interactions energy: -378.774 where: short stacking energy: -140.728 Base-Backbone interact. energy: 1.550 local terms energy: -143.772007 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -38.195 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: 105 Temperature: 1.250000 Total energy: -513.830927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.438802 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.015 local terms energy: -133.756766 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -498.137699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.137699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.051543 (E_RNA) where: Base-Base interactions energy: -371.681 where: short stacking energy: -138.393 Base-Backbone interact. energy: 3.194 local terms energy: -131.564354 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -489.016350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.016350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.049683 (E_RNA) where: Base-Base interactions energy: -361.758 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.661 local terms energy: -130.630298 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 4.033 (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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -609.492356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.492356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640399 (E_RNA) where: Base-Base interactions energy: -438.844 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.290 local terms energy: -170.506460 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.676 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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -604.740250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.889100 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.280 local terms energy: -159.655488 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -601.827983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.827983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848055 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.002 local terms energy: -165.338305 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -582.949871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678678 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.001 local terms energy: -156.967717 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -586.248369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.248369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.689881 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.001 local terms energy: -161.849953 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.908 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -523.473784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.473784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.028129 (E_RNA) where: Base-Base interactions energy: -393.665 where: short stacking energy: -141.476 Base-Backbone interact. energy: 0.720 local terms energy: -131.083310 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -509.874561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.874561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.070845 (E_RNA) where: Base-Base interactions energy: -370.550 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.278 local terms energy: -142.242443 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 3.196 (S_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: 106 Temperature: 1.250000 Total energy: -519.725042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.585369 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -138.597 Base-Backbone interact. energy: 1.664 local terms energy: -133.515511 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -475.384317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.384317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.493104 (E_RNA) where: Base-Base interactions energy: -353.721 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.273 local terms energy: -128.499457 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 7.109 (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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -488.132886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.132886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.502226 (E_RNA) where: Base-Base interactions energy: -361.887 where: short stacking energy: -131.700 Base-Backbone interact. energy: -0.291 local terms energy: -129.323636 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -614.600888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.600888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.005850 (E_RNA) where: Base-Base interactions energy: -450.337 where: short stacking energy: -179.920 Base-Backbone interact. energy: -0.239 local terms energy: -164.429857 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -603.329458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.329458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.809637 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.005 local terms energy: -164.578644 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -52.313 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -593.166523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.166523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617651 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.002 local terms energy: -152.553066 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -591.675805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.675805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974542 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -170.323570 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.516 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -589.247675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.351299 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.127 local terms energy: -154.909033 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.725 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -521.262062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.262062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.363088 (E_RNA) where: Base-Base interactions energy: -383.359 where: short stacking energy: -145.364 Base-Backbone interact. energy: 0.090 local terms energy: -139.094362 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -507.389678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.389678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.862231 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -139.519 Base-Backbone interact. energy: 2.346 local terms energy: -140.190716 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.647 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: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -510.620315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.620315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.140931 (E_RNA) where: Base-Base interactions energy: -368.466 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.011 local terms energy: -143.495665 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -480.780682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.780682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.137766 (E_RNA) where: Base-Base interactions energy: -353.133 where: short stacking energy: -133.464 Base-Backbone interact. energy: 0.399 local terms energy: -131.403741 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -486.995174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.995174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.551855 (E_RNA) where: Base-Base interactions energy: -367.291 where: short stacking energy: -138.542 Base-Backbone interact. energy: 2.272 local terms energy: -123.532882 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.524199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.524199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616541 (E_RNA) where: Base-Base interactions energy: -447.656 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.000 local terms energy: -162.959786 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -603.435307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563213 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -173.115 Base-Backbone interact. energy: -0.001 local terms energy: -155.977512 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -604.467186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.467186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.789420 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.002 local terms energy: -167.033805 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -598.564192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.564192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950527 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.122 local terms energy: -160.478115 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -584.882385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.882385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166817 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -172.045 Base-Backbone interact. energy: 0.101 local terms energy: -148.031229 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -514.073623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.073623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.448897 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -145.796 Base-Backbone interact. energy: 1.095 local terms energy: -132.830561 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -536.382967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.513107 (E_RNA) where: Base-Base interactions energy: -393.468 where: short stacking energy: -149.544 Base-Backbone interact. energy: 0.873 local terms energy: -143.918103 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -507.127282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.127282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.563589 (E_RNA) where: Base-Base interactions energy: -372.970 where: short stacking energy: -130.234 Base-Backbone interact. energy: 0.689 local terms energy: -135.283149 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -37.359 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -496.828704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.828704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.354541 (E_RNA) where: Base-Base interactions energy: -369.676 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.580 local terms energy: -127.098807 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -36.790 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -480.721951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.721951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.150290 (E_RNA) where: Base-Base interactions energy: -347.132 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.149 local terms energy: -136.869604 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -609.818258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.919620 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.001 local terms energy: -166.550383 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -602.393630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.393630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.521388 (E_RNA) where: Base-Base interactions energy: -444.826 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.001 local terms energy: -159.855692 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -598.380908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792153 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.001 local terms energy: -163.755700 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -594.051812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308457 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.004 local terms energy: -167.722688 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.307 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -571.153360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470836 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -155.547 Base-Backbone interact. energy: 0.057 local terms energy: -151.880453 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -536.615094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.615094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.021822 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -146.602 Base-Backbone interact. energy: 0.101 local terms energy: -143.382615 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -39.800 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -505.784359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.784359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.154702 (E_RNA) where: Base-Base interactions energy: -374.299 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.806 local terms energy: -134.049843 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 3.370 (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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -512.214471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.214471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.938482 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -142.889 Base-Backbone interact. energy: 0.663 local terms energy: -123.172060 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -38.759 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: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -494.549195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.549195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600675 (E_RNA) where: Base-Base interactions energy: -375.451 where: short stacking energy: -137.887 Base-Backbone interact. energy: 5.618 local terms energy: -126.767716 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -499.101977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.101977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.443032 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -138.066 Base-Backbone interact. energy: -0.015 local terms energy: -126.662352 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -611.340782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.416761 (E_RNA) where: Base-Base interactions energy: -445.841 where: short stacking energy: -176.802 Base-Backbone interact. energy: -0.002 local terms energy: -165.705644 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -603.603703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.603703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698320 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.002 local terms energy: -168.134512 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.987 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -605.119327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.119327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709616 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.002 local terms energy: -167.447046 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -50.309 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: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -589.556847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.710429 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.007 local terms energy: -153.789574 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -569.018568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.018568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.310518 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.006 local terms energy: -154.658244 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.724 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -537.095268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.095268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577556 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -147.681 Base-Backbone interact. energy: 0.300 local terms energy: -141.639489 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -502.983851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.983851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615071 (E_RNA) where: Base-Base interactions energy: -380.974 where: short stacking energy: -140.403 Base-Backbone interact. energy: -0.173 local terms energy: -122.468538 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -510.388262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.388262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.138786 (E_RNA) where: Base-Base interactions energy: -377.404 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.083 local terms energy: -134.652129 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -553.089367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.089367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.916753 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.003 local terms energy: -141.041388 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -488.225095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.225095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.329334 (E_RNA) where: Base-Base interactions energy: -374.693 where: short stacking energy: -131.963 Base-Backbone interact. energy: 0.873 local terms energy: -115.509324 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -614.207317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.207317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.339734 (E_RNA) where: Base-Base interactions energy: -445.487 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.001 local terms energy: -168.850764 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.324 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -616.301496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.301496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.631014 (E_RNA) where: Base-Base interactions energy: -449.239 where: short stacking energy: -177.429 Base-Backbone interact. energy: -0.238 local terms energy: -167.153862 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -595.361434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.361434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.486651 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.003 local terms energy: -157.060719 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.611 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: 111 Temperature: 1.050000 Total energy: -576.250069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.250069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.301351 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.001 local terms energy: -140.879975 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -46.649 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: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -576.682961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968921 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.042 local terms energy: -162.286048 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -552.386669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.630322 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.076 local terms energy: -141.150409 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -502.296864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.296864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.283840 (E_RNA) where: Base-Base interactions energy: -370.241 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.502 local terms energy: -132.541312 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -554.711369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.711369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.311789 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.004 local terms energy: -148.721604 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -494.855504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.855504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.888992 (E_RNA) where: Base-Base interactions energy: -365.289 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.248 local terms energy: -130.351955 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -480.074108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.074108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.350732 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -126.419 Base-Backbone interact. energy: -0.540 local terms energy: -116.559916 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -615.797696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.797696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.147390 (E_RNA) where: Base-Base interactions energy: -445.951 where: short stacking energy: -172.979 Base-Backbone interact. energy: 0.766 local terms energy: -170.962117 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -51.101 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -607.676652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.676652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.788308 (E_RNA) where: Base-Base interactions energy: -447.098 where: short stacking energy: -174.689 Base-Backbone interact. energy: 0.016 local terms energy: -160.705776 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -51.732 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -589.719085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025991 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.002 local terms energy: -164.207494 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -595.741901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797780 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.005 local terms energy: -158.119713 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -557.052515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.452444 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -161.364 Base-Backbone interact. energy: 0.002 local terms energy: -138.406142 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -579.645832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.645832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900280 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.003 local terms energy: -148.252379 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -50.291 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: 112 Temperature: 1.200000 Total energy: -567.776905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188971 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.000 local terms energy: -150.856169 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -508.655872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.608172 (E_RNA) where: Base-Base interactions energy: -369.848 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.801 local terms energy: -139.959500 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -503.370958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.370958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.190788 (E_RNA) where: Base-Base interactions energy: -372.332 where: short stacking energy: -141.977 Base-Backbone interact. energy: 0.331 local terms energy: -133.190441 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -493.870688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.870688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.230965 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -138.826 Base-Backbone interact. energy: 2.027 local terms energy: -114.540250 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -612.855851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.855851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.097775 (E_RNA) where: Base-Base interactions energy: -447.253 where: short stacking energy: -178.098 Base-Backbone interact. energy: -0.001 local terms energy: -165.844407 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.730 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: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -598.519458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685186 (E_RNA) where: Base-Base interactions energy: -443.406 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.045 local terms energy: -155.626442 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -591.234524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.234524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.637995 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -168.081 Base-Backbone interact. energy: 1.784 local terms energy: -156.863792 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -601.041344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.041344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.267886 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.001 local terms energy: -170.621531 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -555.742954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895984 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -160.623 Base-Backbone interact. energy: 3.509 local terms energy: -138.834591 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -575.785126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.832025 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.321 local terms energy: -144.250744 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -50.010 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: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -556.008585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.008585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143902 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.004 local terms energy: -138.008077 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -491.859521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.859521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.957598 (E_RNA) where: Base-Base interactions energy: -362.060 where: short stacking energy: -137.255 Base-Backbone interact. energy: -0.428 local terms energy: -135.469611 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -485.217990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.217990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.304495 (E_RNA) where: Base-Base interactions energy: -365.571 where: short stacking energy: -134.546 Base-Backbone interact. energy: 0.924 local terms energy: -122.657273 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -479.200323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.413296 (E_RNA) where: Base-Base interactions energy: -352.995 where: short stacking energy: -125.294 Base-Backbone interact. energy: 1.726 local terms energy: -131.144141 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -614.620866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.620866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.723293 (E_RNA) where: Base-Base interactions energy: -445.907 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.002 local terms energy: -168.814669 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -606.242472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.417033 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.001 local terms energy: -171.888200 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -595.129585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182147 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.001 local terms energy: -155.086806 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -593.057940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.057940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173681 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.003 local terms energy: -157.191842 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -47.805 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: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -578.394684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578817 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.001 local terms energy: -161.558654 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -542.933795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.933795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.242430 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.208 local terms energy: -134.984227 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -565.412509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.914680 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.003 local terms energy: -135.296849 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -49.549 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -516.129661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.129661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.684355 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -140.867 Base-Backbone interact. energy: -0.106 local terms energy: -135.285478 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -483.629477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.629477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.708624 (E_RNA) where: Base-Base interactions energy: -358.455 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.957 local terms energy: -130.296822 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -462.127276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.127276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.776733 (E_RNA) where: Base-Base interactions energy: -349.085 where: short stacking energy: -129.345 Base-Backbone interact. energy: -0.384 local terms energy: -118.307269 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -611.192663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.192663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.470122 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.015 local terms energy: -170.896552 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -604.510948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.577701 (E_RNA) where: Base-Base interactions energy: -448.938 where: short stacking energy: -172.701 Base-Backbone interact. energy: -0.001 local terms energy: -155.638600 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -580.543544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.543544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723786 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.157 local terms energy: -151.784732 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -587.614634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950373 (E_RNA) where: Base-Base interactions energy: -438.849 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.000 local terms energy: -149.101057 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.003 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -587.845643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.845643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.149812 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.002 local terms energy: -148.567781 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -50.511 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -558.535172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.535172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130478 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.014 local terms energy: -144.496756 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -44.244 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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -532.242121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040154 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -144.687 Base-Backbone interact. energy: -0.117 local terms energy: -137.926788 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -515.271596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.271596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797014 (E_RNA) where: Base-Base interactions energy: -369.114 where: short stacking energy: -134.278 Base-Backbone interact. energy: -0.305 local terms energy: -147.378058 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -463.097891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.097891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.086373 (E_RNA) where: Base-Base interactions energy: -372.378 where: short stacking energy: -135.504 Base-Backbone interact. energy: 2.468 local terms energy: -96.175987 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -482.062614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.062614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.277039 (E_RNA) where: Base-Base interactions energy: -353.158 where: short stacking energy: -133.467 Base-Backbone interact. energy: 0.159 local terms energy: -131.278526 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -615.326811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.326811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.442386 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.001 local terms energy: -174.736377 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -593.786969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.786969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883098 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.002 local terms energy: -153.775033 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -583.856735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.856735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104751 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.007 local terms energy: -156.887224 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -586.775366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.775366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.934623 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.412 local terms energy: -157.842362 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -589.088561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.088561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252271 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.295 local terms energy: -154.264340 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -568.735870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.735870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010196 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.006 local terms energy: -141.922197 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -520.502166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.502166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.164173 (E_RNA) where: Base-Base interactions energy: -377.683 where: short stacking energy: -136.018 Base-Backbone interact. energy: 0.609 local terms energy: -144.089710 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -533.699812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.699812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.533487 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.286 local terms energy: -136.216835 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -475.992261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.992261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.013398 (E_RNA) where: Base-Base interactions energy: -349.137 where: short stacking energy: -125.073 Base-Backbone interact. energy: 0.100 local terms energy: -130.976321 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -459.576314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.576314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.800755 (E_RNA) where: Base-Base interactions energy: -356.004 where: short stacking energy: -124.109 Base-Backbone interact. energy: 1.741 local terms energy: -114.537906 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -614.606381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.606381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.294029 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.003 local terms energy: -171.174104 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -50.685 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -606.180222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.180222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.371502 (E_RNA) where: Base-Base interactions energy: -446.003 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.009 local terms energy: -160.360172 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -610.675262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.675262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.748272 (E_RNA) where: Base-Base interactions energy: -450.033 where: short stacking energy: -172.054 Base-Backbone interact. energy: 2.476 local terms energy: -163.191252 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.075 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -591.868006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016845 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.002 local terms energy: -161.679929 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -51.057 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -580.999745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.999745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.278919 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.006 local terms energy: -151.243337 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.783 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -560.275987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.275987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.723107 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.032 local terms energy: -142.662697 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -51.584 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: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -511.041123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.041123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.533563 (E_RNA) where: Base-Base interactions energy: -379.774 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.617 local terms energy: -136.142880 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 5.492 (S_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: 117 Temperature: 1.250000 Total energy: -551.183339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.183339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.636082 (E_RNA) where: Base-Base interactions energy: -402.024 where: short stacking energy: -155.749 Base-Backbone interact. energy: 0.040 local terms energy: -149.652015 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -40.789 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: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -464.269159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.985168 (E_RNA) where: Base-Base interactions energy: -344.168 where: short stacking energy: -122.782 Base-Backbone interact. energy: -0.015 local terms energy: -124.801552 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 4.716 (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: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -463.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.743333 (E_RNA) where: Base-Base interactions energy: -341.129 where: short stacking energy: -125.222 Base-Backbone interact. energy: -1.190 local terms energy: -123.423896 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -612.441794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.441794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.881134 (E_RNA) where: Base-Base interactions energy: -447.627 where: short stacking energy: -175.675 Base-Backbone interact. energy: -0.002 local terms energy: -165.252292 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -606.894258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938322 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.001 local terms energy: -166.212596 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -51.736 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: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -592.090040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.327946 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.003 local terms energy: -157.538824 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -591.349387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430727 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.001 local terms energy: -154.255440 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -571.039698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.039698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.218695 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.008 local terms energy: -143.517191 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -47.301 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -577.895895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.076428 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.003 local terms energy: -150.008021 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.257 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -547.651505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.651505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866677 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.192 local terms energy: -131.701500 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -499.765798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.791717 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -139.855 Base-Backbone interact. energy: 0.426 local terms energy: -121.485708 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -503.949603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.949603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.705041 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -140.371 Base-Backbone interact. energy: 0.298 local terms energy: -132.306632 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -453.998818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.998818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.609300 (E_RNA) where: Base-Base interactions energy: -343.453 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.174 local terms energy: -112.982840 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.570701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.570701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822191 (E_RNA) where: Base-Base interactions energy: -449.205 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.075 local terms energy: -157.542137 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -607.125412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.125412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.412481 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.001 local terms energy: -164.364588 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.961 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -590.598233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.598233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999717 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.007 local terms energy: -162.756071 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -578.921096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.921096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.077680 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.043 local terms energy: -152.069084 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -582.837475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.837475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828461 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.018 local terms energy: -155.467368 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -575.165473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.560693 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.001 local terms energy: -157.243113 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.468 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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -547.334493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.334493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.666774 (E_RNA) where: Base-Base interactions energy: -408.216 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.059 local terms energy: -139.422813 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -503.086961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.086961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.620393 (E_RNA) where: Base-Base interactions energy: -377.411 where: short stacking energy: -140.076 Base-Backbone interact. energy: 1.922 local terms energy: -130.131475 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -497.062922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.062922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.935360 (E_RNA) where: Base-Base interactions energy: -381.285 where: short stacking energy: -145.560 Base-Backbone interact. energy: 0.181 local terms energy: -119.831366 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -464.897787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.897787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.575150 (E_RNA) where: Base-Base interactions energy: -355.476 where: short stacking energy: -133.909 Base-Backbone interact. energy: -1.468 local terms energy: -112.631280 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -607.336716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.336716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.490419 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.001 local terms energy: -171.684346 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -601.567843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.567843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701384 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.002 local terms energy: -163.647901 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -596.003490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.296522 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.130 local terms energy: -163.922604 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -576.794213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081614 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.222 local terms energy: -146.617500 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -590.504556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.664545 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.001 local terms energy: -159.090705 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -52.095 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -580.572720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.901285 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -151.986806 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -511.887063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.549760 (E_RNA) where: Base-Base interactions energy: -386.439 where: short stacking energy: -146.527 Base-Backbone interact. energy: 3.570 local terms energy: -130.680778 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -546.678021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.678021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.942899 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.004 local terms energy: -139.786473 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -509.386308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.386308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.130652 (E_RNA) where: Base-Base interactions energy: -386.175 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.498 local terms energy: -123.458373 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -453.823960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.823960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.495312 (E_RNA) where: Base-Base interactions energy: -338.218 where: short stacking energy: -120.902 Base-Backbone interact. energy: 0.091 local terms energy: -117.368647 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -609.155612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.155612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.358173 (E_RNA) where: Base-Base interactions energy: -441.494 where: short stacking energy: -174.470 Base-Backbone interact. energy: -0.001 local terms energy: -167.862877 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -604.280059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.607412 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.171 local terms energy: -169.498374 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -594.904787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.904787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.085097 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.002 local terms energy: -154.900470 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -51.585 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: 121 Temperature: 1.050000 Total energy: -594.476132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.595531 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.042 local terms energy: -156.217624 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -570.162943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.410169 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.003 local terms energy: -146.971583 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.965 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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -586.329392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.329392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.583221 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.002 local terms energy: -160.580039 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -521.443490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.443490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.788934 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -142.920 Base-Backbone interact. energy: -1.010 local terms energy: -133.034583 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -515.410933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.410933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988200 (E_RNA) where: Base-Base interactions energy: -389.040 where: short stacking energy: -132.402 Base-Backbone interact. energy: 2.040 local terms energy: -128.988435 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -37.053 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -529.540304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.540304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.724044 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.027 local terms energy: -128.463225 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -449.504993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.504993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.588169 (E_RNA) where: Base-Base interactions energy: -333.859 where: short stacking energy: -128.291 Base-Backbone interact. energy: -0.253 local terms energy: -119.476382 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -32.918 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -608.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781672 (E_RNA) where: Base-Base interactions energy: -444.276 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.001 local terms energy: -165.024646 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -602.366329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633990 (E_RNA) where: Base-Base interactions energy: -439.360 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.009 local terms energy: -163.265020 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.517 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: 122 Temperature: 1.000000 Total energy: -605.644350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.644350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849904 (E_RNA) where: Base-Base interactions energy: -442.609 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.574 local terms energy: -162.666222 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -603.288878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.288878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516064 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.002 local terms energy: -167.062643 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -581.770955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.770955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177821 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.003 local terms energy: -144.877430 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.918 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -569.859569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.329835 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.066 local terms energy: -151.123990 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -531.259520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.259520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.648027 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -151.431 Base-Backbone interact. energy: -1.123 local terms energy: -124.209879 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -516.344439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.344439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.359275 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.916 local terms energy: -130.125638 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -552.654036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.228009 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.021 local terms energy: -149.926367 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -459.018640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.018640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.930820 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -122.178 Base-Backbone interact. energy: 0.270 local terms energy: -123.301609 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.765485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.830080 (E_RNA) where: Base-Base interactions energy: -448.995 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.043 local terms energy: -162.444600 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -607.194918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.194918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.518937 (E_RNA) where: Base-Base interactions energy: -439.640 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.259 local terms energy: -167.619398 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.573 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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -605.684413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895096 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.041 local terms energy: -171.803938 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -50.609 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: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -596.406101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498540 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.002 local terms energy: -165.796008 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -50.483 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -589.066098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324146 (E_RNA) where: Base-Base interactions energy: -437.943 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.001 local terms energy: -151.380039 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.739 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -519.579291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.579291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.117388 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -146.050 Base-Backbone interact. energy: 0.766 local terms energy: -144.147528 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -556.032580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292822 (E_RNA) where: Base-Base interactions energy: -409.947 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.287 local terms energy: -146.059022 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.723 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: 123 Temperature: 1.250000 Total energy: -567.089326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.402767 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -163.991 Base-Backbone interact. energy: 0.051 local terms energy: -146.852613 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -52.301 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -509.877071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.877071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.535780 (E_RNA) where: Base-Base interactions energy: -382.848 where: short stacking energy: -141.014 Base-Backbone interact. energy: 1.222 local terms energy: -128.908914 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -36.855 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -473.920127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.920127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.613453 (E_RNA) where: Base-Base interactions energy: -367.151 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.299 local terms energy: -113.162901 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -603.540087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.540087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937784 (E_RNA) where: Base-Base interactions energy: -436.999 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.182 local terms energy: -166.757634 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -606.929705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.929705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026020 (E_RNA) where: Base-Base interactions energy: -446.367 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.001 local terms energy: -160.660787 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -603.664212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.664212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032248 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.123 local terms energy: -159.921279 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.057 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: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -590.100820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.294667 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.449 local terms energy: -150.658063 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -48.753 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: 124 Temperature: 1.100000 Total energy: -582.805387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165483 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.000 local terms energy: -153.649193 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.172 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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -525.809042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.809042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.351755 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.651 local terms energy: -126.314167 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -36.712 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -565.666581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.205127 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.019 local terms energy: -154.073395 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -560.459346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.459346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.752455 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.002 local terms energy: -147.348000 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -48.594 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -495.374633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.374633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.688182 (E_RNA) where: Base-Base interactions energy: -370.740 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.741 local terms energy: -125.207872 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 1.314 (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: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -499.829542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.829542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.517751 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -148.281 Base-Backbone interact. energy: 0.735 local terms energy: -107.282281 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -38.048 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: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -608.439471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.439471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.690324 (E_RNA) where: Base-Base interactions energy: -447.147 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.001 local terms energy: -161.541646 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -51.338 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.886021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.886021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.190566 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.000 local terms energy: -161.245064 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -600.557422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.841030 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.127 local terms energy: -160.222244 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -591.558044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.558044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778339 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.003 local terms energy: -150.797350 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -52.378 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -587.754736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.754736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.247094 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.309 local terms energy: -154.986541 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -51.677 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -594.725571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.725571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060572 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.001 local terms energy: -160.249120 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -46.153 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.572768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.572768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.827489 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.671 local terms energy: -136.023118 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -555.389382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.496752 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.006 local terms energy: -132.901769 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -49.680 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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -498.104511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.104511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.391956 (E_RNA) where: Base-Base interactions energy: -367.389 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.154 local terms energy: -135.849308 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -474.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.437616 (E_RNA) where: Base-Base interactions energy: -354.038 where: short stacking energy: -125.276 Base-Backbone interact. energy: 0.412 local terms energy: -121.811608 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -610.301308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.301308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.483078 (E_RNA) where: Base-Base interactions energy: -442.777 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.001 local terms energy: -167.705333 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.823 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -603.797849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.797849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037298 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.003 local terms energy: -163.970213 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -599.116565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.116565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314976 (E_RNA) where: Base-Base interactions energy: -439.284 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.000 local terms energy: -160.030703 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.752 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -590.084137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.084137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629741 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.122 local terms energy: -165.205271 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -578.140819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.296131 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.280 local terms energy: -142.510107 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -585.325287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.325287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587727 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.002 local terms energy: -157.060235 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -563.943693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.943693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.701625 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.011 local terms energy: -148.556492 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -498.809954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.809954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.313320 (E_RNA) where: Base-Base interactions energy: -379.303 where: short stacking energy: -142.521 Base-Backbone interact. energy: 1.106 local terms energy: -122.115834 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -507.563605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.563605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772185 (E_RNA) where: Base-Base interactions energy: -369.627 where: short stacking energy: -139.087 Base-Backbone interact. energy: -0.984 local terms energy: -138.161844 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -471.932594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.932594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.226232 (E_RNA) where: Base-Base interactions energy: -353.473 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.942 local terms energy: -121.810857 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.570863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.570863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862946 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.000 local terms energy: -166.493123 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.441 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: 127 Temperature: 0.950000 Total energy: -606.671940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986123 (E_RNA) where: Base-Base interactions energy: -446.454 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.001 local terms energy: -160.530419 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -596.098681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.098681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.114417 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.001 local terms energy: -161.851152 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.890 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -593.222092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.222092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496448 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.005 local terms energy: -166.345662 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -51.956 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -586.866547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.866547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989236 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.002 local terms energy: -157.442848 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -47.974 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -565.443250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764485 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.763 local terms energy: -142.721475 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -47.688 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: 127 Temperature: 1.200000 Total energy: -579.030450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297291 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.001 local terms energy: -151.374347 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -504.608021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.608021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.737026 (E_RNA) where: Base-Base interactions energy: -363.128 where: short stacking energy: -128.772 Base-Backbone interact. energy: 0.952 local terms energy: -143.560570 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -515.002400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.002400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.189591 (E_RNA) where: Base-Base interactions energy: -379.651 where: short stacking energy: -133.405 Base-Backbone interact. energy: -0.126 local terms energy: -135.412992 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -40.037 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: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -484.915895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.915895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.369223 (E_RNA) where: Base-Base interactions energy: -366.392 where: short stacking energy: -132.216 Base-Backbone interact. energy: -1.030 local terms energy: -117.947297 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -611.423977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.423977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.645688 (E_RNA) where: Base-Base interactions energy: -443.834 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.001 local terms energy: -167.810839 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -605.656590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.716283 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.001 local terms energy: -161.691830 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -599.269227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.269227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.657641 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.000 local terms energy: -159.777046 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -579.514222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.514222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893649 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.002 local terms energy: -153.667414 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -582.426960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541859 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.001 local terms energy: -154.639254 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -580.038520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088528 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.030 local terms energy: -149.496750 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -586.458811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.458811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.854585 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -165.004 Base-Backbone interact. energy: 0.414 local terms energy: -157.669094 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -493.278946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.278946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.978050 (E_RNA) where: Base-Base interactions energy: -352.014 where: short stacking energy: -131.431 Base-Backbone interact. energy: -1.360 local terms energy: -142.603878 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -515.897355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.897355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.403654 (E_RNA) where: Base-Base interactions energy: -384.423 where: short stacking energy: -135.501 Base-Backbone interact. energy: 5.371 local terms energy: -137.351067 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -42.571 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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -491.996093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.996093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.553592 (E_RNA) where: Base-Base interactions energy: -369.902 where: short stacking energy: -137.042 Base-Backbone interact. energy: 1.232 local terms energy: -127.883171 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -615.600800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.600800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.772182 (E_RNA) where: Base-Base interactions energy: -451.297 where: short stacking energy: -177.186 Base-Backbone interact. energy: -0.001 local terms energy: -164.474421 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -49.590 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.007523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556263 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.211 local terms energy: -161.849193 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -603.837392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.837392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079453 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.001 local terms energy: -168.502802 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -596.091072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.091072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179227 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.001 local terms energy: -154.104059 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -581.398852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.398852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956766 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.338 local terms energy: -156.286363 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -576.824301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.824301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017985 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.008 local terms energy: -152.206368 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.701 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: 129 Temperature: 1.200000 Total energy: -561.726139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.726139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204142 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.002 local terms energy: -137.194230 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -532.523140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.523140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.903431 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -147.301 Base-Backbone interact. energy: 0.195 local terms energy: -138.832289 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -490.919745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.919745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.505051 (E_RNA) where: Base-Base interactions energy: -369.122 where: short stacking energy: -134.347 Base-Backbone interact. energy: 0.278 local terms energy: -123.660869 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -502.750387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.750387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.317288 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -146.987 Base-Backbone interact. energy: 3.349 local terms energy: -116.299519 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -608.532058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.532058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969015 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.158 local terms energy: -174.470609 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -604.164501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.164501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.168330 (E_RNA) where: Base-Base interactions energy: -445.864 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.002 local terms energy: -158.302011 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -606.579570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.579570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765303 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.001 local terms energy: -170.647525 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -592.444685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.602476 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.001 local terms energy: -150.213265 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -582.978550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.978550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134356 (E_RNA) where: Base-Base interactions energy: -422.744 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.280 local terms energy: -160.110449 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.397 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: 130 Temperature: 1.150000 Total energy: -570.269218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558292 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.001 local terms energy: -144.343540 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.526 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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -579.709772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.173565 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.002 local terms energy: -144.558863 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.801 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -492.610725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.610725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.118385 (E_RNA) where: Base-Base interactions energy: -373.073 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.543 local terms energy: -121.502942 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -503.791720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.791720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.855813 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.497 local terms energy: -120.367374 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 1.064 (S_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: 130 Temperature: 1.350000 Total energy: -512.952023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.952023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.440803 (E_RNA) where: Base-Base interactions energy: -386.101 where: short stacking energy: -136.949 Base-Backbone interact. energy: 1.154 local terms energy: -128.493355 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.704278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.704278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.899795 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.002 local terms energy: -170.291942 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -51.668 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -607.158151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.158151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.301325 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -177.843 Base-Backbone interact. energy: -0.001 local terms energy: -162.450303 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -606.433745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.817019 (E_RNA) where: Base-Base interactions energy: -441.861 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.001 local terms energy: -164.954305 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -587.060100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305721 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.001 local terms energy: -155.355071 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -586.365629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.365629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.520442 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.018 local terms energy: -147.849171 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -568.367564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.801645 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.007 local terms energy: -148.413944 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -48.936 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -573.287472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.287472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871302 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.002 local terms energy: -153.750772 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -521.317547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.573113 (E_RNA) where: Base-Base interactions energy: -385.835 where: short stacking energy: -145.077 Base-Backbone interact. energy: 0.396 local terms energy: -138.133848 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -500.353929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.353929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.590033 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -128.476 Base-Backbone interact. energy: -2.017 local terms energy: -135.427377 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -498.109174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.109174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.651239 (E_RNA) where: Base-Base interactions energy: -372.810 where: short stacking energy: -142.563 Base-Backbone interact. energy: 0.083 local terms energy: -126.923883 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -614.554609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.554609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.699755 (E_RNA) where: Base-Base interactions energy: -448.416 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.001 local terms energy: -167.912607 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -606.498122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.498122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.956756 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.002 local terms energy: -160.505798 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -598.200305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361406 (E_RNA) where: Base-Base interactions energy: -443.659 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.002 local terms energy: -154.700074 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -591.834031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.009667 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.002 local terms energy: -153.555065 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -569.591334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929433 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.046 local terms energy: -147.767260 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -47.237 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -580.642058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.642058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.829578 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.009 local terms energy: -161.211607 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -568.789637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.789637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951039 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.003 local terms energy: -152.285876 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.043 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: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -502.614640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.614640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.739840 (E_RNA) where: Base-Base interactions energy: -375.080 where: short stacking energy: -141.956 Base-Backbone interact. energy: 1.118 local terms energy: -129.777580 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -507.508170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.015135 (E_RNA) where: Base-Base interactions energy: -372.642 where: short stacking energy: -137.569 Base-Backbone interact. energy: -0.748 local terms energy: -135.624880 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -498.411465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.411465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.742972 (E_RNA) where: Base-Base interactions energy: -376.378 where: short stacking energy: -140.354 Base-Backbone interact. energy: 2.340 local terms energy: -128.704406 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -612.444839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.444839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.603609 (E_RNA) where: Base-Base interactions energy: -448.884 where: short stacking energy: -177.121 Base-Backbone interact. energy: -0.001 local terms energy: -164.833989 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -605.957604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.957604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032100 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.001 local terms energy: -171.090195 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -586.864625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.864625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337820 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.002 local terms energy: -143.705272 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -47.423 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -595.785988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.785988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.881171 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.001 local terms energy: -161.704760 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -52.848 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: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -580.025405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.292712 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -146.123099 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -49.469 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -578.888306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.888306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934324 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.006 local terms energy: -152.995820 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.174 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -584.623861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.623861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883993 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -164.907 Base-Backbone interact. energy: 1.025 local terms energy: -151.205024 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -526.829721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.829721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.844683 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -141.983 Base-Backbone interact. energy: -0.319 local terms energy: -130.254681 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -527.172895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.172895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.504669 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -141.422 Base-Backbone interact. energy: 1.585 local terms energy: -135.209876 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -482.361581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.361581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.547301 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.673 local terms energy: -124.451288 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 5.186 (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: 134 Temperature: 0.900000 Total energy: -609.697976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.697976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.017915 (E_RNA) where: Base-Base interactions energy: -437.713 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.041 local terms energy: -172.263749 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -47.969 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -597.281430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.281430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029378 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.001 local terms energy: -160.901637 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.986 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: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -590.767726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.149377 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.001 local terms energy: -153.083389 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -51.837 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -586.204524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.204524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.398958 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.004 local terms energy: -150.174410 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -587.604437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.604437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810862 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.008 local terms energy: -153.086282 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -577.340145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.036274 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.003 local terms energy: -152.619002 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -51.068 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -563.508969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.508969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972154 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.001 local terms energy: -145.921296 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -522.050721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.050721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.491181 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -142.919 Base-Backbone interact. energy: 2.009 local terms energy: -135.006981 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -507.043371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.043371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.542180 (E_RNA) where: Base-Base interactions energy: -384.918 where: short stacking energy: -140.016 Base-Backbone interact. energy: -1.647 local terms energy: -120.977072 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -34.737 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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -491.154844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.154844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.167572 (E_RNA) where: Base-Base interactions energy: -365.838 where: short stacking energy: -134.832 Base-Backbone interact. energy: 0.798 local terms energy: -132.127706 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -609.709988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.709988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.066921 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.041 local terms energy: -166.094568 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -601.185974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.185974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506052 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.001 local terms energy: -164.131605 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -603.375836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.492246 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.016 local terms energy: -163.806874 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -598.504853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.046139 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.000 local terms energy: -162.455656 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -586.662776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905799 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -158.080 Base-Backbone interact. energy: 0.358 local terms energy: -162.553377 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -581.971025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.971025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457235 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.000 local terms energy: -154.593185 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -574.673346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.673346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.052603 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.002 local terms energy: -146.601727 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -49.726 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: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -508.431813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.431813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.689465 (E_RNA) where: Base-Base interactions energy: -393.222 where: short stacking energy: -144.990 Base-Backbone interact. energy: 1.913 local terms energy: -117.380246 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -514.755822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.755822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.322416 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -145.315 Base-Backbone interact. energy: -1.138 local terms energy: -125.229064 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -478.538890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.538890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.840051 (E_RNA) where: Base-Base interactions energy: -366.790 where: short stacking energy: -131.982 Base-Backbone interact. energy: -0.344 local terms energy: -114.705932 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -606.302928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.302928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.342465 (E_RNA) where: Base-Base interactions energy: -447.701 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.001 local terms energy: -158.640533 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.019 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: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -604.230623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.230623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.363955 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.000 local terms energy: -163.566691 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.314 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -599.730964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.730964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.883884 (E_RNA) where: Base-Base interactions energy: -437.048 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.000 local terms energy: -162.835620 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.392 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -593.207967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499716 (E_RNA) where: Base-Base interactions energy: -437.986 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.008 local terms energy: -155.505678 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -51.088 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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -580.673861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.775232 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.271 local terms energy: -157.101237 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -47.595 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: 136 Temperature: 1.150000 Total energy: -576.886457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.567911 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.004 local terms energy: -148.275277 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -579.157650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.157650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743778 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.001 local terms energy: -153.939806 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -46.949 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -516.480736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.480736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.251004 (E_RNA) where: Base-Base interactions energy: -374.941 where: short stacking energy: -144.975 Base-Backbone interact. energy: 0.487 local terms energy: -142.797577 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -501.277803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.277803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.899141 (E_RNA) where: Base-Base interactions energy: -375.858 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.363 local terms energy: -126.678252 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -490.876694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.876694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.765928 (E_RNA) where: Base-Base interactions energy: -372.681 where: short stacking energy: -140.851 Base-Backbone interact. energy: 3.450 local terms energy: -124.535452 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -604.036832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.092953 (E_RNA) where: Base-Base interactions energy: -445.190 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.003 local terms energy: -158.900119 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -604.420618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.420618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.602114 (E_RNA) where: Base-Base interactions energy: -441.683 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.001 local terms energy: -162.918123 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -52.004 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: 137 Temperature: 1.000000 Total energy: -597.174351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.174351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676432 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.284 local terms energy: -165.464311 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.750 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -589.222750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.222750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499327 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.003 local terms energy: -160.823542 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -585.562778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.562778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689238 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.002 local terms energy: -160.453193 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.138 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -577.147915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.746092 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.001 local terms energy: -151.203470 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -49.629 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -559.808618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.808618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.209061 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.290 local terms energy: -145.664156 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -504.989087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.989087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.382061 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -144.189 Base-Backbone interact. energy: 0.029 local terms energy: -118.190794 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -507.515892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.515892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.633305 (E_RNA) where: Base-Base interactions energy: -380.781 where: short stacking energy: -142.273 Base-Backbone interact. energy: 1.150 local terms energy: -129.002434 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -472.677791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.677791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.761436 (E_RNA) where: Base-Base interactions energy: -353.785 where: short stacking energy: -130.865 Base-Backbone interact. energy: -0.099 local terms energy: -123.878290 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 5.084 (S_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: -616.860220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.860220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.945554 (E_RNA) where: Base-Base interactions energy: -449.857 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.004 local terms energy: -167.083947 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.780 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: 138 Temperature: 0.950000 Total energy: -616.549814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.549814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.646429 (E_RNA) where: Base-Base interactions energy: -450.542 where: short stacking energy: -178.329 Base-Backbone interact. energy: -0.001 local terms energy: -166.102999 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -597.198897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.198897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.438080 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.240 local terms energy: -152.690837 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.003 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -585.269758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692839 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.575 local terms energy: -148.443966 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -586.631596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273655 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.001 local terms energy: -158.935090 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -575.492061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975160 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.006 local terms energy: -151.122656 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.740 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: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -561.222708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.222708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.546600 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.723 local terms energy: -143.458005 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.154 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: 138 Temperature: 1.250000 Total energy: -512.194149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.830822 (E_RNA) where: Base-Base interactions energy: -391.292 where: short stacking energy: -147.969 Base-Backbone interact. energy: -1.195 local terms energy: -120.344011 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -469.739502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.739502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.154751 (E_RNA) where: Base-Base interactions energy: -347.891 where: short stacking energy: -125.693 Base-Backbone interact. energy: 0.970 local terms energy: -125.234230 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -491.504547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.686567 (E_RNA) where: Base-Base interactions energy: -372.219 where: short stacking energy: -143.137 Base-Backbone interact. energy: 0.406 local terms energy: -120.874438 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -606.365238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.365238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.410585 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.001 local terms energy: -164.769871 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -601.758123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.758123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011834 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.260 local terms energy: -157.686153 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -49.239 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.650237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760309 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.124 local terms energy: -159.209687 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -50.574 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -595.762654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.994623 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -171.838 Base-Backbone interact. energy: 0.562 local terms energy: -158.043269 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.349 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: 139 Temperature: 1.100000 Total energy: -569.623632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.623632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.845131 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.003 local terms energy: -152.109055 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -575.000024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.000024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375662 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.003 local terms energy: -150.534031 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -568.138635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459170 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.224 local terms energy: -141.875457 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -522.318566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.318566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382758 (E_RNA) where: Base-Base interactions energy: -391.165 where: short stacking energy: -139.684 Base-Backbone interact. energy: 0.507 local terms energy: -132.724191 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.064 (S_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: 139 Temperature: 1.300000 Total energy: -477.331932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.331932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.333032 (E_RNA) where: Base-Base interactions energy: -355.652 where: short stacking energy: -129.026 Base-Backbone interact. energy: -0.158 local terms energy: -122.523178 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -37.549 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -475.249869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.249869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.004486 (E_RNA) where: Base-Base interactions energy: -355.184 where: short stacking energy: -119.733 Base-Backbone interact. energy: -1.148 local terms energy: -119.672976 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -38.766 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -606.928044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.928044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.023076 (E_RNA) where: Base-Base interactions energy: -446.908 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.576 local terms energy: -159.539849 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.958 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: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -608.346387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.346387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450307 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.000 local terms energy: -169.233810 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -611.832863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.832863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.947801 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.001 local terms energy: -166.612546 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.560 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -591.386877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.454005 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.004 local terms energy: -148.011763 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -591.295868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644053 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.123 local terms energy: -159.666119 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -577.763211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.149502 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.007 local terms energy: -148.137183 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -568.304662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545773 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.001 local terms energy: -148.070829 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -527.040989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.040989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.949203 (E_RNA) where: Base-Base interactions energy: -400.734 where: short stacking energy: -145.795 Base-Backbone interact. energy: -2.081 local terms energy: -125.133544 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -37.740 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -496.879929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.579910 (E_RNA) where: Base-Base interactions energy: -372.913 where: short stacking energy: -135.968 Base-Backbone interact. energy: -1.012 local terms energy: -127.654845 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -468.291850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.291850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.204192 (E_RNA) where: Base-Base interactions energy: -350.934 where: short stacking energy: -129.236 Base-Backbone interact. energy: 1.707 local terms energy: -122.976977 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -605.074081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.074081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.438673 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.456 local terms energy: -163.392189 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -606.317366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.462606 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.001 local terms energy: -168.923418 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.899 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -599.124323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.124323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.701540 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.004 local terms energy: -169.755573 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -593.384641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.384641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714125 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.165 local terms energy: -153.694648 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -581.510098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899465 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.280 local terms energy: -158.635057 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -560.553130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.553130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.789031 (E_RNA) where: Base-Base interactions energy: -404.518 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.008 local terms energy: -156.534625 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -575.045085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.045085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310374 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.001 local terms energy: -147.891980 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -501.778177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.778177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.791878 (E_RNA) where: Base-Base interactions energy: -367.738 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.624 local terms energy: -135.430838 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 2.014 (S_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: 141 Temperature: 1.300000 Total energy: -496.131487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.131487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.581626 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -134.167 Base-Backbone interact. energy: 7.629 local terms energy: -127.895875 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -485.728682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.728682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.145671 (E_RNA) where: Base-Base interactions energy: -360.770 where: short stacking energy: -142.348 Base-Backbone interact. energy: 7.315 local terms energy: -134.691111 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -609.365174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.365174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484506 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.001 local terms energy: -169.165726 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.081 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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -596.848387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.046489 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.001 local terms energy: -157.813329 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.874 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: 142 Temperature: 1.000000 Total energy: -596.358303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.358303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095819 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.002 local terms energy: -164.407926 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -590.578693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.823154 (E_RNA) where: Base-Base interactions energy: -441.152 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.717 local terms energy: -148.954095 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.553 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: 142 Temperature: 1.100000 Total energy: -582.217551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.217551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.606048 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.001 local terms energy: -158.902864 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.032 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -574.752905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.752905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.131606 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.001 local terms energy: -143.220004 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -527.613862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.613862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.878746 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.009 local terms energy: -140.580676 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -561.915149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.915149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867827 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.000 local terms energy: -149.068988 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -45.728 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: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -504.772253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.772253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.035345 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -141.558 Base-Backbone interact. energy: 2.760 local terms energy: -138.377642 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 1.263 (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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -482.839287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.839287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.692884 (E_RNA) where: Base-Base interactions energy: -356.105 where: short stacking energy: -131.928 Base-Backbone interact. energy: 3.339 local terms energy: -136.927547 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -607.209650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593203 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.001 local terms energy: -171.083533 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -607.209248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.444163 (E_RNA) where: Base-Base interactions energy: -447.623 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.011 local terms energy: -159.809851 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -603.897264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.897264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311928 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.003 local terms energy: -163.337115 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.962 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -589.198973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.198973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316413 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.001 local terms energy: -154.168774 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.496 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: 143 Temperature: 1.100000 Total energy: -578.288304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.710937 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.001 local terms energy: -159.337837 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -572.929132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.929132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.218907 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.001 local terms energy: -146.841543 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.056 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: 143 Temperature: 1.200000 Total energy: -528.611057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.611057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.079128 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -151.408 Base-Backbone interact. energy: 0.540 local terms energy: -134.540952 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -559.937487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.937487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159384 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.001 local terms energy: -141.702062 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -45.909 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -499.060534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.060534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.826366 (E_RNA) where: Base-Base interactions energy: -380.825 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.853 local terms energy: -123.148860 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -471.173635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.173635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.918484 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -126.303 Base-Backbone interact. energy: 0.055 local terms energy: -105.656995 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -34.371 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -607.287553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.287553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.529246 (E_RNA) where: Base-Base interactions energy: -447.074 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.001 local terms energy: -160.453531 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.489 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -606.200891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.200891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.366130 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.252 local terms energy: -162.474254 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -48.363 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: 144 Temperature: 1.000000 Total energy: -600.213141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.213141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470673 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.019 local terms energy: -164.344637 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -589.675514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.747619 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.002 local terms energy: -159.823041 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.554 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: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -587.323620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654547 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.240 local terms energy: -154.784577 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -593.155592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.155592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.324357 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.004 local terms energy: -152.330677 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -48.386 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: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -574.197523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.525584 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.051 local terms energy: -149.092838 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.636 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: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -513.280301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.280301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.697900 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -143.699 Base-Backbone interact. energy: 0.579 local terms energy: -127.287241 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -502.428643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.428643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.216749 (E_RNA) where: Base-Base interactions energy: -375.095 where: short stacking energy: -134.022 Base-Backbone interact. energy: 0.365 local terms energy: -129.983500 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -486.966939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.966939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.149572 (E_RNA) where: Base-Base interactions energy: -357.995 where: short stacking energy: -122.355 Base-Backbone interact. energy: -1.223 local terms energy: -128.931226 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -606.101627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.101627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440288 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.042 local terms energy: -163.376087 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -611.246037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.246037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.607375 (E_RNA) where: Base-Base interactions energy: -445.249 where: short stacking energy: -173.837 Base-Backbone interact. energy: -0.001 local terms energy: -166.403590 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -601.334631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.334631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463960 (E_RNA) where: Base-Base interactions energy: -433.598 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.000 local terms energy: -167.865057 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -52.640 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -589.687115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.687115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067967 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.003 local terms energy: -159.894231 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -51.532 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -581.932920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167202 (E_RNA) where: Base-Base interactions energy: -436.674 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.002 local terms energy: -145.491606 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -580.052158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.052158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456402 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.042 local terms energy: -156.440105 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -51.049 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -574.036727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401664 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.001 local terms energy: -151.108345 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -48.006 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -514.998152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.998152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.589113 (E_RNA) where: Base-Base interactions energy: -385.185 where: short stacking energy: -145.213 Base-Backbone interact. energy: 1.793 local terms energy: -132.197077 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.262 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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -510.915240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.915240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.634989 (E_RNA) where: Base-Base interactions energy: -374.219 where: short stacking energy: -144.379 Base-Backbone interact. energy: -1.519 local terms energy: -135.897487 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -40.781 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: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -493.164398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.164398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.658091 (E_RNA) where: Base-Base interactions energy: -367.159 where: short stacking energy: -138.487 Base-Backbone interact. energy: 0.391 local terms energy: -127.890355 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -603.171458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.377718 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.016 local terms energy: -159.553804 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -597.528864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.528864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.008274 (E_RNA) where: Base-Base interactions energy: -437.797 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.001 local terms energy: -160.210140 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.052 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -591.785434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063673 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.001 local terms energy: -161.938593 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -592.662647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028716 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.020 local terms energy: -154.753517 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -52.209 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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -586.184270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425687 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.001 local terms energy: -156.722920 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -578.494141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.494141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899849 (E_RNA) where: Base-Base interactions energy: -430.465 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.002 local terms energy: -148.433510 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -573.586104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151086 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.213 local terms energy: -158.277825 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -510.847030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.847030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.507720 (E_RNA) where: Base-Base interactions energy: -374.240 where: short stacking energy: -142.420 Base-Backbone interact. energy: -1.351 local terms energy: -135.917470 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -490.588665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.588665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776762 (E_RNA) where: Base-Base interactions energy: -373.416 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.192 local terms energy: -118.169357 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -479.604839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.604839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.737510 (E_RNA) where: Base-Base interactions energy: -350.486 where: short stacking energy: -129.950 Base-Backbone interact. energy: 0.587 local terms energy: -130.838004 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -606.370348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.595818 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.122 local terms energy: -167.427549 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -600.405786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.405786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583698 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.002 local terms energy: -160.007527 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -605.256696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488925 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.001 local terms energy: -166.255721 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -586.425993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685661 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -159.417 Base-Backbone interact. energy: 0.030 local terms energy: -163.654451 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.523 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -576.971786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.971786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398268 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.006 local terms energy: -149.942769 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -576.120718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336288 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.239 local terms energy: -151.597054 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -572.704981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.704981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.543973 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.001 local terms energy: -154.790770 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -523.282359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.282359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.794612 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -146.892 Base-Backbone interact. energy: 1.278 local terms energy: -125.538311 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -514.341274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.341274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.586525 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -141.174 Base-Backbone interact. energy: 0.430 local terms energy: -136.726818 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 1.245 (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: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -473.249189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.249189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.923334 (E_RNA) where: Base-Base interactions energy: -350.048 where: short stacking energy: -134.664 Base-Backbone interact. energy: 1.446 local terms energy: -126.321156 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -613.007428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.007428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.007428 (E_RNA) where: Base-Base interactions energy: -453.958 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.001 local terms energy: -159.048467 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -52.867 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: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -597.055765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.055765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.211819 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.001 local terms energy: -158.382132 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.745 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -594.035962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383837 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.007 local terms energy: -155.120759 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -50.411 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: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -600.548553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843184 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.122 local terms energy: -159.854580 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -578.689208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.739693 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.001 local terms energy: -163.801028 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.141 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -573.002365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177131 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.001 local terms energy: -159.024130 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -576.758154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.758154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071788 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.005 local terms energy: -148.402966 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.451 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: 148 Temperature: 1.250000 Total energy: -511.902278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.902278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.953309 (E_RNA) where: Base-Base interactions energy: -385.289 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.479 local terms energy: -127.185672 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -469.392835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.392835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.765786 (E_RNA) where: Base-Base interactions energy: -350.057 where: short stacking energy: -119.396 Base-Backbone interact. energy: 1.089 local terms energy: -120.798236 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -34.775 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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -503.790648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.790648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.250604 (E_RNA) where: Base-Base interactions energy: -359.491 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.557 local terms energy: -145.202169 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -619.136314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.136314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.404908 (E_RNA) where: Base-Base interactions energy: -448.929 where: short stacking energy: -176.695 Base-Backbone interact. energy: -0.001 local terms energy: -170.475182 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -607.264890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.491903 (E_RNA) where: Base-Base interactions energy: -444.586 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.280 local terms energy: -162.626013 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -609.494313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.494313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962949 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.001 local terms energy: -168.588708 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -51.771 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: 149 Temperature: 1.050000 Total energy: -589.761368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.761368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.035056 (E_RNA) where: Base-Base interactions energy: -434.576 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.002 local terms energy: -155.456933 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -50.181 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -581.203111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.442072 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.000 local terms energy: -157.600461 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.046 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: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -581.883234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011237 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.000 local terms energy: -155.551835 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.703 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: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -567.367425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896998 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.000 local terms energy: -152.071910 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.602 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: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -514.174587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.174587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.139460 (E_RNA) where: Base-Base interactions energy: -377.573 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.393 local terms energy: -138.172774 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -498.518730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.518730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535027 (E_RNA) where: Base-Base interactions energy: -362.575 where: short stacking energy: -130.139 Base-Backbone interact. energy: 2.015 local terms energy: -138.974840 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -464.082223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.082223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.499012 (E_RNA) where: Base-Base interactions energy: -352.551 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.083 local terms energy: -115.840754 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -612.848831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.848831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.128021 (E_RNA) where: Base-Base interactions energy: -450.441 where: short stacking energy: -176.267 Base-Backbone interact. energy: -0.000 local terms energy: -162.686237 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -50.926 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -597.918248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.918248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303283 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.000 local terms energy: -157.288969 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -600.880722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.880722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.104499 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.042 local terms energy: -162.588842 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -587.788352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.788352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202664 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.799068 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -590.855257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.403099 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.002 local terms energy: -158.478611 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.520 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: 150 Temperature: 1.150000 Total energy: -581.382250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.382250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598637 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.000 local terms energy: -154.626216 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -562.736534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.736534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970164 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.005 local terms energy: -135.843266 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -45.122 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: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -497.356777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.366558 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -136.233 Base-Backbone interact. energy: 0.681 local terms energy: -126.779705 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 5.010 (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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -512.127874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.127874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.596150 (E_RNA) where: Base-Base interactions energy: -373.729 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.459 local terms energy: -139.408088 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -494.915377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.915377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.563861 (E_RNA) where: Base-Base interactions energy: -365.662 where: short stacking energy: -135.835 Base-Backbone interact. energy: 1.306 local terms energy: -132.169685 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.439629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.439629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.556760 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.001 local terms energy: -170.473479 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -603.964632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.964632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.025917 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.001 local terms energy: -167.932868 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -49.906 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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -599.569402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.569402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.612633 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.001 local terms energy: -162.475145 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -592.568604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747265 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.001 local terms energy: -151.472090 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -50.244 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -583.785394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.785394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.201137 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.004 local terms energy: -161.096038 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -569.827107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.827107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104434 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.284 local terms energy: -147.321203 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -567.191564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.254275 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.131 local terms energy: -136.653030 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -46.934 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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -512.944666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.944666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.461952 (E_RNA) where: Base-Base interactions energy: -386.734 where: short stacking energy: -141.680 Base-Backbone interact. energy: 2.527 local terms energy: -129.254930 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -38.872 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: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -487.393395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.393395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.867408 (E_RNA) where: Base-Base interactions energy: -367.361 where: short stacking energy: -131.145 Base-Backbone interact. energy: 6.226 local terms energy: -128.733069 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 2.474 (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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -488.844916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.844916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.491255 (E_RNA) where: Base-Base interactions energy: -359.511 where: short stacking energy: -131.627 Base-Backbone interact. energy: -0.413 local terms energy: -136.885250 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -606.139369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.139369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.514857 (E_RNA) where: Base-Base interactions energy: -443.284 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.003 local terms energy: -163.714100 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -606.554384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591316 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.001 local terms energy: -167.232409 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -599.479343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824556 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.000 local terms energy: -163.258085 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -590.661767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020382 (E_RNA) where: Base-Base interactions energy: -443.571 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.289 local terms energy: -147.159599 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.603 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: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -571.067614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.067614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633364 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.006 local terms energy: -150.248845 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -579.188096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225301 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.001 local terms energy: -152.793040 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -567.665514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.665514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222219 (E_RNA) where: Base-Base interactions energy: -414.750 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.049 local terms energy: -153.422832 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -494.162274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.162274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.930925 (E_RNA) where: Base-Base interactions energy: -366.742 where: short stacking energy: -133.396 Base-Backbone interact. energy: -0.831 local terms energy: -127.358517 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -493.496724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.048421 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -138.672 Base-Backbone interact. energy: 2.764 local terms energy: -122.638394 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -472.247154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.247154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.481690 (E_RNA) where: Base-Base interactions energy: -353.709 where: short stacking energy: -131.924 Base-Backbone interact. energy: 0.373 local terms energy: -121.146330 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -613.015112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.015112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.249445 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.000 local terms energy: -169.197667 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -613.579549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.579549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.960097 (E_RNA) where: Base-Base interactions energy: -443.513 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.000 local terms energy: -170.446758 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.513 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -599.001099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.001099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052860 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.002 local terms energy: -167.364940 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -49.921 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -593.360326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.779360 (E_RNA) where: Base-Base interactions energy: -440.719 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.005 local terms energy: -153.054950 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.006 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -578.071016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434666 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.001 local terms energy: -146.032469 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -46.880 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -572.541095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940353 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.042 local terms energy: -140.239476 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -578.455219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.455219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.941762 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -152.372851 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -513.209454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.209454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.662252 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -138.188 Base-Backbone interact. energy: 0.684 local terms energy: -136.937190 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -38.658 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -481.250052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.250052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.479829 (E_RNA) where: Base-Base interactions energy: -347.510 where: short stacking energy: -131.057 Base-Backbone interact. energy: 2.917 local terms energy: -139.887075 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -469.728555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.728555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.339101 (E_RNA) where: Base-Base interactions energy: -365.233 where: short stacking energy: -136.420 Base-Backbone interact. energy: 1.440 local terms energy: -109.546820 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 3.611 (S_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: 154 Temperature: 0.900000 Total energy: -607.971141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.325209 (E_RNA) where: Base-Base interactions energy: -446.602 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.000 local terms energy: -161.746721 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -603.317176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.317176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.452621 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.001 local terms energy: -162.797502 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -597.983716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366115 (E_RNA) where: Base-Base interactions energy: -441.845 where: short stacking energy: -175.770 Base-Backbone interact. energy: -0.002 local terms energy: -156.519663 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.566 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: 154 Temperature: 1.050000 Total energy: -595.051908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.051908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216238 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.000 local terms energy: -156.517641 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -585.304173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813488 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.004 local terms energy: -163.939100 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -50.004 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -584.096035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.373177 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.290 local terms energy: -143.174310 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -566.399577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.399577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046236 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.002 local terms energy: -146.036756 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -49.797 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -501.774321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.774321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.824461 (E_RNA) where: Base-Base interactions energy: -380.408 where: short stacking energy: -140.612 Base-Backbone interact. energy: 0.622 local terms energy: -125.148119 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -478.328866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.328866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.252083 (E_RNA) where: Base-Base interactions energy: -348.961 where: short stacking energy: -129.570 Base-Backbone interact. energy: -0.259 local terms energy: -131.032462 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -470.132262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.132262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.504494 (E_RNA) where: Base-Base interactions energy: -357.998 where: short stacking energy: -131.511 Base-Backbone interact. energy: 3.556 local terms energy: -122.063021 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 6.372 (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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -615.480425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.480425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.542742 (E_RNA) where: Base-Base interactions energy: -453.821 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.002 local terms energy: -162.719074 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -599.698696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741356 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.001 local terms energy: -160.077891 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -47.304 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: 155 Temperature: 1.000000 Total energy: -597.302744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.510234 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.003 local terms energy: -154.545278 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -598.508779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.508779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.830647 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.632 local terms energy: -162.244457 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.609 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: 155 Temperature: 1.100000 Total energy: -587.290186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888432 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.240 local terms energy: -163.509861 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -565.665632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.665632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908851 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.579 local terms energy: -151.869980 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.584 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: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -581.527746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.527746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.727415 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.001 local terms energy: -153.083534 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -485.946636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.946636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.437611 (E_RNA) where: Base-Base interactions energy: -345.953 where: short stacking energy: -127.344 Base-Backbone interact. energy: -2.018 local terms energy: -141.466478 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -492.052368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.052368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.994419 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -135.520 Base-Backbone interact. energy: 1.109 local terms energy: -125.512745 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -494.706753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.706753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.919033 (E_RNA) where: Base-Base interactions energy: -365.172 where: short stacking energy: -139.916 Base-Backbone interact. energy: 0.143 local terms energy: -131.890603 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -614.607707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.607707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.217751 (E_RNA) where: Base-Base interactions energy: -446.145 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.000 local terms energy: -169.072253 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -587.775815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.775815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897981 (E_RNA) where: Base-Base interactions energy: -443.290 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.008 local terms energy: -144.600472 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -604.400582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.603633 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.001 local terms energy: -164.479060 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -601.819651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.064926 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.002 local terms energy: -167.310150 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -587.838913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196171 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.002 local terms energy: -156.300150 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.311 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: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -562.130642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.130642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.774354 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.123 local terms energy: -150.587453 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -580.465911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.763798 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.001 local terms energy: -150.095959 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -509.407012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.407012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345654 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -140.532 Base-Backbone interact. energy: 1.138 local terms energy: -136.354861 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 1.939 (S_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: -506.278952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276891 (E_RNA) where: Base-Base interactions energy: -382.118 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.202 local terms energy: -127.956711 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 3.998 (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: 156 Temperature: 1.350000 Total energy: -489.555017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.555017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.880682 (E_RNA) where: Base-Base interactions energy: -368.308 where: short stacking energy: -139.023 Base-Backbone interact. energy: 2.460 local terms energy: -125.777528 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -614.121344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.121344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.157341 (E_RNA) where: Base-Base interactions energy: -449.008 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.000 local terms energy: -165.537652 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -601.056604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.220574 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.240 local terms energy: -156.737633 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.985 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: 157 Temperature: 1.000000 Total energy: -588.978311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.978311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232696 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.002 local terms energy: -144.258928 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.000 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: 157 Temperature: 1.050000 Total energy: -594.348112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.348112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410526 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.002 local terms energy: -154.005914 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.314 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -588.980484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267649 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.000 local terms energy: -156.346258 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.759 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -581.284181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.284181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502125 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.001 local terms energy: -149.282671 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -568.008962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.008962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145605 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.042 local terms energy: -141.879537 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -515.214097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.214097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.815762 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -140.554 Base-Backbone interact. energy: 0.961 local terms energy: -135.409959 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -38.185 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -498.898909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.898909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.265821 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.903 local terms energy: -131.324434 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -509.233185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.233185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.966267 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.164 local terms energy: -112.960501 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.248990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.248990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.381672 (E_RNA) where: Base-Base interactions energy: -443.713 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.001 local terms energy: -168.667236 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.539 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -605.319441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.568358 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.005 local terms energy: -159.185842 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -49.505 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -594.112566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306518 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.002 local terms energy: -163.153280 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.153 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -582.227341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.710886 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.029 local terms energy: -156.844373 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -582.824534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034389 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.149 local terms energy: -159.408531 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.019 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -577.852756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.852756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.336376 (E_RNA) where: Base-Base interactions energy: -424.247 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.696 local terms energy: -153.393918 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.546 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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -561.031362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.031362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.273955 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -154.415 Base-Backbone interact. energy: -0.003 local terms energy: -148.572876 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -504.729916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.729916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.174662 (E_RNA) where: Base-Base interactions energy: -372.469 where: short stacking energy: -134.990 Base-Backbone interact. energy: 0.794 local terms energy: -136.499637 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 3.445 (S_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: -513.752558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.752558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.171903 (E_RNA) where: Base-Base interactions energy: -378.696 where: short stacking energy: -138.981 Base-Backbone interact. energy: 3.970 local terms energy: -143.157670 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -490.960669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.960669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.830271 (E_RNA) where: Base-Base interactions energy: -371.307 where: short stacking energy: -137.774 Base-Backbone interact. energy: 1.660 local terms energy: -123.183198 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.138755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.138755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.313635 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.011 local terms energy: -168.600633 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -52.528 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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -606.323974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.515073 (E_RNA) where: Base-Base interactions energy: -451.010 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.001 local terms energy: -155.503689 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -598.381146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.381146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.575434 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -175.279 Base-Backbone interact. energy: -0.003 local terms energy: -154.019743 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.185 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -593.671522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.671522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044493 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.000 local terms energy: -163.191829 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -574.045909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.045909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.125202 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.008 local terms energy: -153.485652 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.590 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -585.117842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.501765 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.002 local terms energy: -154.309941 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -575.969286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181231 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.035 local terms energy: -152.501693 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -47.471 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -519.681136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.681136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.246457 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -148.494 Base-Backbone interact. energy: -0.608 local terms energy: -128.626268 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -498.930974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.930974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.745255 (E_RNA) where: Base-Base interactions energy: -367.662 where: short stacking energy: -136.221 Base-Backbone interact. energy: 0.429 local terms energy: -138.512508 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -487.815160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.815160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.068959 (E_RNA) where: Base-Base interactions energy: -358.562 where: short stacking energy: -134.847 Base-Backbone interact. energy: -0.982 local terms energy: -129.524175 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -609.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.720315 (E_RNA) where: Base-Base interactions energy: -443.987 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.004 local terms energy: -165.729712 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.180 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -612.509257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.509257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.824960 (E_RNA) where: Base-Base interactions energy: -450.043 where: short stacking energy: -173.271 Base-Backbone interact. energy: -0.004 local terms energy: -162.778571 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -592.457442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677218 (E_RNA) where: Base-Base interactions energy: -436.886 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.043 local terms energy: -155.747942 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.957 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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -588.668039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013036 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.002 local terms energy: -157.154797 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -582.261176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718989 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.001 local terms energy: -148.060864 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -579.923288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.923288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405041 (E_RNA) where: Base-Base interactions energy: -424.593 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.167 local terms energy: -155.645611 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -47.582 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: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -571.098437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737182 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.003 local terms energy: -147.571654 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -503.451861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.451861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.565907 (E_RNA) where: Base-Base interactions energy: -379.899 where: short stacking energy: -141.133 Base-Backbone interact. energy: -1.331 local terms energy: -127.810386 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -481.133790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.133790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.476843 (E_RNA) where: Base-Base interactions energy: -365.037 where: short stacking energy: -138.949 Base-Backbone interact. energy: -1.258 local terms energy: -116.181597 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -483.159617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.159617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.121107 (E_RNA) where: Base-Base interactions energy: -353.524 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.379 local terms energy: -131.217800 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -611.489587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.489587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.711754 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.001 local terms energy: -168.654416 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -608.672364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.672364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.988222 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.000 local terms energy: -165.577527 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -593.568189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250820 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.001 local terms energy: -156.587532 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.133 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -592.142922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.142922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512009 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -164.576 Base-Backbone interact. energy: 0.311 local terms energy: -159.947643 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -582.542930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.542930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689443 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.003 local terms energy: -154.479106 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -574.485592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.729435 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.044 local terms energy: -150.053669 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.552 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -569.714203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.714203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.015083 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -164.734 Base-Backbone interact. energy: 0.604 local terms energy: -139.808411 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -517.831096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.831096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.567737 (E_RNA) where: Base-Base interactions energy: -393.007 where: short stacking energy: -141.350 Base-Backbone interact. energy: 2.673 local terms energy: -128.300296 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -497.927561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.927561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.337098 (E_RNA) where: Base-Base interactions energy: -375.130 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.691 local terms energy: -122.515937 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -494.545536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.545536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.834596 (E_RNA) where: Base-Base interactions energy: -376.419 where: short stacking energy: -144.910 Base-Backbone interact. energy: 0.501 local terms energy: -119.916024 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -620.338617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.338617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.500117 (E_RNA) where: Base-Base interactions energy: -456.645 where: short stacking energy: -177.442 Base-Backbone interact. energy: -0.002 local terms energy: -163.852909 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -609.404986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.404986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.550404 (E_RNA) where: Base-Base interactions energy: -449.169 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.002 local terms energy: -160.379451 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -53.134 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -598.178526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.178526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569039 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.001 local terms energy: -159.029790 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.976 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -597.422267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978622 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.005 local terms energy: -152.999038 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -49.738 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: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -587.044621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.044621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249578 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.001 local terms energy: -154.069005 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -584.559323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771242 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.001 local terms energy: -157.673926 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -517.372261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.372261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.979589 (E_RNA) where: Base-Base interactions energy: -385.421 where: short stacking energy: -146.785 Base-Backbone interact. energy: 0.422 local terms energy: -132.980630 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -566.288498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733440 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.000 local terms energy: -154.475603 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -50.432 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -494.270562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.270562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.618726 (E_RNA) where: Base-Base interactions energy: -359.425 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.765 local terms energy: -135.428370 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 1.348 (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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -502.469651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.469651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.048007 (E_RNA) where: Base-Base interactions energy: -372.281 where: short stacking energy: -137.942 Base-Backbone interact. energy: 5.370 local terms energy: -141.137076 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 5.578 (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: 163 Temperature: 0.900000 Total energy: -613.980623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.980623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.113659 (E_RNA) where: Base-Base interactions energy: -445.719 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.001 local terms energy: -168.394468 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.201 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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -604.768075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.768075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243787 (E_RNA) where: Base-Base interactions energy: -443.406 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.001 local terms energy: -161.836840 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.467 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -608.682342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.682342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813585 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -173.687807 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -595.118924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435455 (E_RNA) where: Base-Base interactions energy: -436.166 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.000 local terms energy: -159.268838 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -584.039795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.292825 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.004 local terms energy: -149.216254 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -578.460459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881431 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.003 local terms energy: -155.906262 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -526.442703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.442703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.886765 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.253 local terms energy: -135.562195 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -582.249385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.249385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.386958 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.043 local terms energy: -160.373430 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.924 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: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -495.555867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.555867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.933598 (E_RNA) where: Base-Base interactions energy: -376.781 where: short stacking energy: -136.043 Base-Backbone interact. energy: 1.570 local terms energy: -121.722192 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 1.378 (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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -489.634980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.634980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.579271 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -138.718 Base-Backbone interact. energy: 0.330 local terms energy: -122.925208 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -606.498993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.498993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.947976 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.361 local terms energy: -164.543590 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -600.777141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.777141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.030541 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -171.167 Base-Backbone interact. energy: 0.105 local terms energy: -160.917496 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -596.966090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251152 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.001 local terms energy: -161.659007 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -597.052019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.476582 (E_RNA) where: Base-Base interactions energy: -445.559 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.213 local terms energy: -151.704515 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -585.690675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.690675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776627 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.003 local terms energy: -150.814447 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -575.560154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742762 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.000 local terms energy: -153.118179 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -576.859515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076451 (E_RNA) where: Base-Base interactions energy: -429.965 where: short stacking energy: -164.418 Base-Backbone interact. energy: 1.030 local terms energy: -148.141430 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.257 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -539.854333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.194865 (E_RNA) where: Base-Base interactions energy: -399.606 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.577 local terms energy: -140.012268 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -39.155 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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -511.463234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.463234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.644470 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -140.620 Base-Backbone interact. energy: 1.241 local terms energy: -138.897762 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -499.033811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.033811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.766882 (E_RNA) where: Base-Base interactions energy: -370.564 where: short stacking energy: -141.055 Base-Backbone interact. energy: 0.475 local terms energy: -129.678527 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -616.195929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.195929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.646500 (E_RNA) where: Base-Base interactions energy: -447.599 where: short stacking energy: -177.178 Base-Backbone interact. energy: -0.050 local terms energy: -168.997952 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -606.451341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.903135 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.004 local terms energy: -165.876797 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -598.851102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220105 (E_RNA) where: Base-Base interactions energy: -446.020 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.001 local terms energy: -153.199336 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -593.178139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474003 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.001 local terms energy: -159.082286 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -582.519625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.519625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617026 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.005 local terms energy: -146.803535 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.141 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -574.993008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.993008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111700 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.003 local terms energy: -147.245328 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.809 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -573.476473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775443 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.007 local terms energy: -145.464314 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -521.456945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.456945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.972761 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.336 local terms energy: -138.418411 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.720 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -496.312547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.312547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.090642 (E_RNA) where: Base-Base interactions energy: -369.606 where: short stacking energy: -136.064 Base-Backbone interact. energy: 6.793 local terms energy: -135.277236 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -512.523838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.523838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.990516 (E_RNA) where: Base-Base interactions energy: -388.499 where: short stacking energy: -143.132 Base-Backbone interact. energy: 0.134 local terms energy: -125.625715 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.405982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.405982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462481 (E_RNA) where: Base-Base interactions energy: -446.773 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.000 local terms energy: -164.689187 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -611.530872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.530872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.623900 (E_RNA) where: Base-Base interactions energy: -444.845 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.000 local terms energy: -166.778792 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.643 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: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -606.906104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.024838 (E_RNA) where: Base-Base interactions energy: -441.714 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.000 local terms energy: -165.310360 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.655 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -593.902362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.902362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187932 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.001 local terms energy: -158.942123 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -586.777023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922228 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.281 local terms energy: -149.721942 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -570.749699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076698 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.284 local terms energy: -141.261858 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -558.166917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500496 (E_RNA) where: Base-Base interactions energy: -407.769 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.025 local terms energy: -150.706644 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -510.630087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.630087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.824107 (E_RNA) where: Base-Base interactions energy: -380.614 where: short stacking energy: -142.955 Base-Backbone interact. energy: 0.140 local terms energy: -131.718041 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -505.394100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.394100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.229082 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -141.305 Base-Backbone interact. energy: 0.621 local terms energy: -119.329140 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -490.201728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.201728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.683051 (E_RNA) where: Base-Base interactions energy: -375.744 where: short stacking energy: -135.177 Base-Backbone interact. energy: 0.595 local terms energy: -115.534411 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -36.802 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -610.877947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.877947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.001928 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.002 local terms energy: -169.636952 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -596.294978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.294978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432682 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.002 local terms energy: -162.905286 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -48.832 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: 167 Temperature: 1.000000 Total energy: -596.253795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.253795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632950 (E_RNA) where: Base-Base interactions energy: -440.060 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.004 local terms energy: -156.569772 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -590.430396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038032 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.000 local terms energy: -155.517362 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -47.188 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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -587.611097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.261845 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.004 local terms energy: -163.046585 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -571.230229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.230229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751476 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -161.171 Base-Backbone interact. energy: 0.055 local terms energy: -153.399885 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -569.873815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.873815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190978 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.006 local terms energy: -144.233006 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -537.534361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.534361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.007101 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -149.551 Base-Backbone interact. energy: 0.936 local terms energy: -147.603059 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -498.829008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.829008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.121238 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -137.411 Base-Backbone interact. energy: 1.239 local terms energy: -134.084126 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 5.292 (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: 167 Temperature: 1.350000 Total energy: -501.463266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.463266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.295012 (E_RNA) where: Base-Base interactions energy: -375.867 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.218 local terms energy: -127.209421 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -601.142153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.142153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365273 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.011 local terms energy: -157.713497 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -612.203648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.203648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.410193 (E_RNA) where: Base-Base interactions energy: -445.518 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.044 local terms energy: -166.848072 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -591.714217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.714217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.788440 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.000 local terms energy: -151.112992 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -50.047 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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -592.350117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.350117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511172 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.048 local terms energy: -164.992717 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.088 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -572.677196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.897205 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.232 local terms energy: -148.340573 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -52.156 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -588.849722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035363 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.042 local terms energy: -153.580678 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -49.119 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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -574.048585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289902 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.008 local terms energy: -151.894567 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -531.243133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.795251 (E_RNA) where: Base-Base interactions energy: -397.881 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.727 local terms energy: -133.187262 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -39.537 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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -496.640837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.640837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.923894 (E_RNA) where: Base-Base interactions energy: -367.977 where: short stacking energy: -130.463 Base-Backbone interact. energy: 0.726 local terms energy: -130.673146 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 1.283 (S_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: 168 Temperature: 1.350000 Total energy: -493.965351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.965351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.865448 (E_RNA) where: Base-Base interactions energy: -359.357 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.922 local terms energy: -137.586082 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -602.293750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495613 (E_RNA) where: Base-Base interactions energy: -443.580 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.002 local terms energy: -158.937737 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -602.485432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.485432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687538 (E_RNA) where: Base-Base interactions energy: -432.800 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.001 local terms energy: -169.886875 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -49.750 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: 169 Temperature: 1.000000 Total energy: -598.572434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.572434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.662600 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.240 local terms energy: -161.265549 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -586.527019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863914 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.006 local terms energy: -162.786176 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -50.348 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -566.377853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.734147 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.010 local terms energy: -146.593626 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -48.523 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -586.032474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.032474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185512 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.001 local terms energy: -148.743189 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -48.014 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -559.906338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.906338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.051239 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.048 local terms energy: -138.789056 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -530.577987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.577987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.890900 (E_RNA) where: Base-Base interactions energy: -398.523 where: short stacking energy: -151.400 Base-Backbone interact. energy: 1.647 local terms energy: -135.015254 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -508.865617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.865617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.280733 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -143.835 Base-Backbone interact. energy: 0.873 local terms energy: -131.456949 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -467.489788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.489788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.514816 (E_RNA) where: Base-Base interactions energy: -349.152 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.789 local terms energy: -123.574076 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -613.391420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.391420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.683193 (E_RNA) where: Base-Base interactions energy: -444.758 where: short stacking energy: -175.040 Base-Backbone interact. energy: -0.000 local terms energy: -168.925208 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -52.945 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -604.618763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.618763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673192 (E_RNA) where: Base-Base interactions energy: -447.950 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.042 local terms energy: -157.301051 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -596.511201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791751 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.239 local terms energy: -163.202909 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -50.570 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -584.833818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019452 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.006 local terms energy: -149.938930 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.909 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -586.246727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258597 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -178.979 Base-Backbone interact. energy: -0.002 local terms energy: -142.736635 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.978 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: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -555.809894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.809894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.482748 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.007 local terms energy: -144.378603 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -45.216 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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -521.827890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.827890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660235 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -143.413 Base-Backbone interact. energy: -2.088 local terms energy: -134.018810 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -564.182629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.182629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.916834 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.042 local terms energy: -151.932084 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -491.857876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.857876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.117148 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -137.933 Base-Backbone interact. energy: 4.622 local terms energy: -133.474450 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -482.151470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.151470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.049654 (E_RNA) where: Base-Base interactions energy: -370.331 where: short stacking energy: -137.547 Base-Backbone interact. energy: 1.538 local terms energy: -119.257117 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -614.757716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.757716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.900346 (E_RNA) where: Base-Base interactions energy: -444.335 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.001 local terms energy: -170.563738 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.318 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -608.494076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.713522 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.002 local terms energy: -161.362097 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -49.238 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -599.028706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319186 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.001 local terms energy: -165.778852 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -585.282504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808366 (E_RNA) where: Base-Base interactions energy: -429.783 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.001 local terms energy: -156.023771 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -584.303014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.303014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538284 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.002 local terms energy: -164.621179 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -556.521947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.994446 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.017 local terms energy: -139.038974 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -524.194706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.194706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.930072 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -146.554 Base-Backbone interact. energy: -1.145 local terms energy: -133.027182 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -39.027 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -560.030568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.030568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.458176 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.043 local terms energy: -144.322444 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -494.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.223790 (E_RNA) where: Base-Base interactions energy: -358.870 where: short stacking energy: -135.248 Base-Backbone interact. energy: 1.017 local terms energy: -141.370846 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -477.347319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.347319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.606165 (E_RNA) where: Base-Base interactions energy: -344.500 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.320 local terms energy: -134.786067 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -40.355 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -605.859712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.859712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.170805 (E_RNA) where: Base-Base interactions energy: -450.344 where: short stacking energy: -176.413 Base-Backbone interact. energy: -0.008 local terms energy: -155.818890 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -604.879002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.879002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007712 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.000 local terms energy: -166.515380 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -599.704869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.788458 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.001 local terms energy: -164.674184 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -594.195031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.195031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316001 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.001 local terms energy: -167.436399 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -568.768039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.768039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.907232 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.005 local terms energy: -141.905511 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -582.515857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653465 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.005 local terms energy: -152.253207 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.796 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: 172 Temperature: 1.200000 Total energy: -579.679621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.679621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.958031 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.001 local terms energy: -151.830052 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -47.363 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -513.510472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.510472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.290974 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -145.491 Base-Backbone interact. energy: -1.194 local terms energy: -126.189243 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -494.052726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.052726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.707152 (E_RNA) where: Base-Base interactions energy: -356.660 where: short stacking energy: -132.569 Base-Backbone interact. energy: -0.296 local terms energy: -139.751139 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 2.654 (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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -484.047168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.047168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.873590 (E_RNA) where: Base-Base interactions energy: -361.788 where: short stacking energy: -133.204 Base-Backbone interact. energy: 0.569 local terms energy: -123.654464 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.955245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.955245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.227296 (E_RNA) where: Base-Base interactions energy: -451.607 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.004 local terms energy: -160.616890 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -603.416615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.416615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.541845 (E_RNA) where: Base-Base interactions energy: -448.840 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.001 local terms energy: -154.978567 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -597.173572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503518 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.004 local terms energy: -159.686554 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -568.478211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.478211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610772 (E_RNA) where: Base-Base interactions energy: -425.111 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.004 local terms energy: -144.205106 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -583.458508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.458508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066324 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.001 local terms energy: -153.304627 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -575.302343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561698 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -162.818 Base-Backbone interact. energy: 0.644 local terms energy: -149.175766 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -51.430 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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -578.626562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.626562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.833366 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.001 local terms energy: -151.394323 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -490.964345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.964345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.963243 (E_RNA) where: Base-Base interactions energy: -373.288 where: short stacking energy: -135.998 Base-Backbone interact. energy: 2.141 local terms energy: -125.816931 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 5.999 (S_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: 173 Temperature: 1.300000 Total energy: -490.021016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.021016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.678371 (E_RNA) where: Base-Base interactions energy: -370.949 where: short stacking energy: -133.059 Base-Backbone interact. energy: 3.608 local terms energy: -123.337408 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -35.026 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -487.646298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.646298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.002816 (E_RNA) where: Base-Base interactions energy: -364.468 where: short stacking energy: -134.390 Base-Backbone interact. energy: 4.067 local terms energy: -129.601580 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -612.716715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.716715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.840380 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.001 local terms energy: -166.071896 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -594.245917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.245917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.488193 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.001 local terms energy: -153.153788 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -600.190092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.190092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490174 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.001 local terms energy: -168.941669 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -572.095132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.395569 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -163.574 Base-Backbone interact. energy: 0.408 local terms energy: -143.531709 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -587.165968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.165968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472518 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.006 local terms energy: -161.033457 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -576.066153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.066153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489781 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.064 local terms energy: -151.079734 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -577.169698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.169698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439737 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.003 local terms energy: -148.723511 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -507.186054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.186054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.200174 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.019 local terms energy: -130.923933 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -485.051209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.051209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.669449 (E_RNA) where: Base-Base interactions energy: -366.997 where: short stacking energy: -137.372 Base-Backbone interact. energy: 0.511 local terms energy: -120.183795 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -488.131934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.131934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.795953 (E_RNA) where: Base-Base interactions energy: -359.977 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.853 local terms energy: -128.687015 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -607.523279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.523279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886051 (E_RNA) where: Base-Base interactions energy: -440.361 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.123 local terms energy: -167.402967 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -610.056907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.056907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.343029 (E_RNA) where: Base-Base interactions energy: -449.085 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.001 local terms energy: -161.257435 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.084 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -581.450087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510872 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.002 local terms energy: -150.120217 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.785 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -589.980754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286725 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.082 local terms energy: -154.066937 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -582.542727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.542727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684356 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.007 local terms energy: -156.368157 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -574.071182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.321441 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.010 local terms energy: -144.478726 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -47.396 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: 175 Temperature: 1.200000 Total energy: -560.563544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.563544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.822783 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.001 local terms energy: -150.285703 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -489.028879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.005641 (E_RNA) where: Base-Base interactions energy: -362.704 where: short stacking energy: -134.989 Base-Backbone interact. energy: -1.573 local terms energy: -125.728080 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -39.729 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -487.952111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.952111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.279078 (E_RNA) where: Base-Base interactions energy: -357.699 where: short stacking energy: -135.497 Base-Backbone interact. energy: 5.562 local terms energy: -138.142574 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -479.110732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.110732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.959067 (E_RNA) where: Base-Base interactions energy: -360.672 where: short stacking energy: -129.683 Base-Backbone interact. energy: 4.118 local terms energy: -125.405638 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -614.248793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.248793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.300131 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.043 local terms energy: -173.067028 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -49.937 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -603.299487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.299487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.527748 (E_RNA) where: Base-Base interactions energy: -442.527 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.001 local terms energy: -160.999771 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -595.169693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.169693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413146 (E_RNA) where: Base-Base interactions energy: -442.666 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.000 local terms energy: -153.252506 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -581.278025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.278025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613732 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.007 local terms energy: -154.053730 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.152 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -581.083086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.083086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.137819 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.042 local terms energy: -148.176353 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -48.508 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: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -581.804713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.093973 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.249 local terms energy: -151.449664 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -565.462583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.462583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.052163 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.010 local terms energy: -147.198475 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -51.671 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -502.228553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.228553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.685506 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -132.811 Base-Backbone interact. energy: 2.893 local terms energy: -127.878968 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -490.913639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.892105 (E_RNA) where: Base-Base interactions energy: -371.613 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.415 local terms energy: -119.863691 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -35.065 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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -494.619021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.619021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174118 (E_RNA) where: Base-Base interactions energy: -372.416 where: short stacking energy: -139.113 Base-Backbone interact. energy: 0.677 local terms energy: -123.941560 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -623.026331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.026331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.590576 (E_RNA) where: Base-Base interactions energy: -453.457 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.003 local terms energy: -170.131142 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -53.673 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -599.411763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.411763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.573813 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.598 local terms energy: -162.888981 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.844 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: 177 Temperature: 1.000000 Total energy: -593.417406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799442 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.000 local terms energy: -160.526166 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -590.009793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.009793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.058946 (E_RNA) where: Base-Base interactions energy: -432.677 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.001 local terms energy: -157.380336 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -576.570505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198252 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.007 local terms energy: -149.009811 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -47.602 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -579.443043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.443043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731001 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.032 local terms energy: -155.832690 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -578.951518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.663605 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.015 local terms energy: -162.062448 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -50.709 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -492.654861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.654861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.636550 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -138.420 Base-Backbone interact. energy: 0.308 local terms energy: -119.098040 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -485.287012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.287012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.068712 (E_RNA) where: Base-Base interactions energy: -358.740 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.166 local terms energy: -130.163091 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -482.595627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.595627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.592157 (E_RNA) where: Base-Base interactions energy: -357.010 where: short stacking energy: -131.086 Base-Backbone interact. energy: 0.410 local terms energy: -132.200021 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -613.602541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.602541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.969147 (E_RNA) where: Base-Base interactions energy: -453.357 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.001 local terms energy: -160.611784 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -49.518 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: 178 Temperature: 0.950000 Total energy: -606.017202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.017202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.257266 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.000 local terms energy: -164.745075 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -594.104962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779110 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.001 local terms energy: -166.751620 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.649 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: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -586.693509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297252 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.241 local terms energy: -154.956226 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -585.025764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.025764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175376 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.316 local terms energy: -154.705223 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -49.853 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: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -571.366239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.929232 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.004 local terms energy: -144.990072 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -505.773615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.773615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.711319 (E_RNA) where: Base-Base interactions energy: -376.630 where: short stacking energy: -138.364 Base-Backbone interact. energy: 1.450 local terms energy: -132.531951 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -560.879158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.879158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.544400 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -154.343 Base-Backbone interact. energy: 0.100 local terms energy: -154.025552 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -502.406897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.406897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.769117 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -139.461 Base-Backbone interact. energy: 0.298 local terms energy: -127.287459 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -465.907006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.907006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.434013 (E_RNA) where: Base-Base interactions energy: -352.434 where: short stacking energy: -140.077 Base-Backbone interact. energy: 0.100 local terms energy: -120.099903 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -614.004514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.004514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.325391 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.593 local terms energy: -170.110508 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -51.210 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -610.415266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.659750 (E_RNA) where: Base-Base interactions energy: -448.215 where: short stacking energy: -178.032 Base-Backbone interact. energy: -0.002 local terms energy: -162.442009 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -605.497968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.497968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.655677 (E_RNA) where: Base-Base interactions energy: -440.839 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.001 local terms energy: -164.815471 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -599.247291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523156 (E_RNA) where: Base-Base interactions energy: -445.764 where: short stacking energy: -175.758 Base-Backbone interact. energy: -0.001 local terms energy: -154.481485 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -587.577254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.577254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.077791 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.003 local terms energy: -159.009281 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -586.393621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617049 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.036 local terms energy: -156.107782 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -509.368372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.368372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220234 (E_RNA) where: Base-Base interactions energy: -375.565 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.148 local terms energy: -136.507488 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -555.865340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.865340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921499 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.011 local terms energy: -142.657419 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -47.735 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: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -502.260552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.260552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.529758 (E_RNA) where: Base-Base interactions energy: -378.848 where: short stacking energy: -138.266 Base-Backbone interact. energy: 2.480 local terms energy: -127.161468 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -495.501687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.501687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.144182 (E_RNA) where: Base-Base interactions energy: -353.730 where: short stacking energy: -129.551 Base-Backbone interact. energy: 0.294 local terms energy: -143.708169 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 1.642 (S_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: 180 Temperature: 0.900000 Total energy: -614.962816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.962816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.496002 (E_RNA) where: Base-Base interactions energy: -450.625 where: short stacking energy: -176.629 Base-Backbone interact. energy: -0.004 local terms energy: -164.866878 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -50.139 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: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -604.198109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.198109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457159 (E_RNA) where: Base-Base interactions energy: -450.891 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.002 local terms energy: -153.564357 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -598.912661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131431 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.279 local terms energy: -163.041829 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -51.057 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -587.972608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.972608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102386 (E_RNA) where: Base-Base interactions energy: -425.740 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.012 local terms energy: -162.349869 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -590.328084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.328084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.530280 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.002 local terms energy: -156.528116 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -580.078631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448321 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.001 local terms energy: -157.567467 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -558.723438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.723438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.949179 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.018 local terms energy: -159.318109 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -499.573994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.573994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.444240 (E_RNA) where: Base-Base interactions energy: -374.659 where: short stacking energy: -136.840 Base-Backbone interact. energy: 0.470 local terms energy: -128.255148 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -491.926628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.926628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.455384 (E_RNA) where: Base-Base interactions energy: -359.750 where: short stacking energy: -132.365 Base-Backbone interact. energy: -1.799 local terms energy: -131.906278 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -494.273274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.273274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.869541 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -135.572 Base-Backbone interact. energy: 1.614 local terms energy: -122.089206 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -612.136576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.136576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.342793 (E_RNA) where: Base-Base interactions energy: -451.875 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.001 local terms energy: -160.467421 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.131 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: 181 Temperature: 0.950000 Total energy: -603.057565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.057565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.437495 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.008 local terms energy: -158.660278 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -593.724331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.724331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016845 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.002 local terms energy: -161.634505 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -593.358234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846668 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -165.045944 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -589.790037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.790037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008958 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.001 local terms energy: -149.595254 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -48.653 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -576.857106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079088 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.007 local terms energy: -154.514428 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.757 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -570.608517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.608517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.897796 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.001 local terms energy: -147.929969 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -500.681132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.681132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.234403 (E_RNA) where: Base-Base interactions energy: -376.537 where: short stacking energy: -141.819 Base-Backbone interact. energy: 2.923 local terms energy: -128.620565 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.553 (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: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -488.235805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.235805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210908 (E_RNA) where: Base-Base interactions energy: -360.558 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.184 local terms energy: -131.469031 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -506.312908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.312908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.161412 (E_RNA) where: Base-Base interactions energy: -376.368 where: short stacking energy: -134.402 Base-Backbone interact. energy: 2.785 local terms energy: -133.578602 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -608.511491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.679089 (E_RNA) where: Base-Base interactions energy: -447.751 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.001 local terms energy: -160.926482 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.953 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: 182 Temperature: 0.950000 Total energy: -599.565747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.565747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775717 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.002 local terms energy: -160.305142 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -47.651 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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.667301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.667301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754767 (E_RNA) where: Base-Base interactions energy: -444.310 where: short stacking energy: -173.740 Base-Backbone interact. energy: 0.287 local terms energy: -153.731740 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -583.874580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049461 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.002 local terms energy: -165.077120 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.940 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: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -587.079884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.079884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276014 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.012 local terms energy: -162.213374 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -584.224609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494666 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.001 local terms energy: -158.194298 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -559.453633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.453633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.727505 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.058 local terms energy: -143.657742 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -510.779626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.779626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.147168 (E_RNA) where: Base-Base interactions energy: -367.075 where: short stacking energy: -130.680 Base-Backbone interact. energy: -0.210 local terms energy: -145.862818 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -506.194307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.194307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.823534 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.298 local terms energy: -126.315379 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -481.872703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.872703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.504874 (E_RNA) where: Base-Base interactions energy: -362.408 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.165 local terms energy: -121.931220 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -606.159631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.159631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282291 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.001 local terms energy: -164.514054 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -50.238 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: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -604.640044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.640044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.956693 (E_RNA) where: Base-Base interactions energy: -445.768 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.000 local terms energy: -159.188390 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -46.730 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: 183 Temperature: 1.000000 Total energy: -604.308600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694109 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.004 local terms energy: -160.572359 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.672 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: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -600.961163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.961163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.991612 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.001 local terms energy: -159.719071 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -578.726807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.726807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326522 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.005 local terms energy: -144.491830 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -583.458459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.458459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.145823 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.123 local terms energy: -156.400252 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -580.120662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.120662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448510 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.000 local terms energy: -148.005701 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.913 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: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -530.740687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.740687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.054972 (E_RNA) where: Base-Base interactions energy: -392.786 where: short stacking energy: -145.882 Base-Backbone interact. energy: 0.192 local terms energy: -139.180417 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -497.343135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.343135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.888402 (E_RNA) where: Base-Base interactions energy: -368.793 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.735 local terms energy: -129.360865 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -495.366719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.366719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.707239 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -134.490 Base-Backbone interact. energy: 4.175 local terms energy: -128.610421 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -606.356920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.356920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.489821 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.281 local terms energy: -166.239854 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -49.059 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -596.476700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536503 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.195 local terms energy: -160.277332 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.910 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -599.504742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.787878 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -170.457 Base-Backbone interact. energy: 0.206 local terms energy: -160.099589 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -589.711019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.711019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890332 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.000 local terms energy: -160.703632 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.858 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -592.331364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.575461 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.042 local terms energy: -158.205676 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.379 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -572.598060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791269 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.044 local terms energy: -156.913978 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -574.036341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219967 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.299 local terms energy: -147.651466 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -504.203228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.203228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995166 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -137.561 Base-Backbone interact. energy: 2.973 local terms energy: -141.534038 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 5.792 (S_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: 184 Temperature: 1.300000 Total energy: -478.394740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.394740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.741894 (E_RNA) where: Base-Base interactions energy: -356.901 where: short stacking energy: -133.543 Base-Backbone interact. energy: 0.427 local terms energy: -131.268235 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -493.151254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.151254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.768130 (E_RNA) where: Base-Base interactions energy: -361.891 where: short stacking energy: -134.979 Base-Backbone interact. energy: 0.633 local terms energy: -136.509963 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -614.098697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.098697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.280463 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.000 local terms energy: -172.535287 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -48.745 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -604.689990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.689990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.833512 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.042 local terms energy: -173.326159 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -594.288440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.288440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707578 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.000 local terms energy: -167.211827 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -588.783916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.229281 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.002 local terms energy: -155.652433 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -572.149866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.149866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.405527 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.002 local terms energy: -146.846635 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.596 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -579.616266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.616266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.886388 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.004 local terms energy: -149.607344 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -50.114 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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -571.765485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982583 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.008 local terms energy: -151.054445 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -49.306 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: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -506.992473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.992473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.451249 (E_RNA) where: Base-Base interactions energy: -377.244 where: short stacking energy: -137.037 Base-Backbone interact. energy: 2.373 local terms energy: -132.580591 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -501.808222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.808222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.506057 (E_RNA) where: Base-Base interactions energy: -373.987 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.184 local terms energy: -128.334651 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -499.480982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.480982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.111809 (E_RNA) where: Base-Base interactions energy: -374.283 where: short stacking energy: -139.259 Base-Backbone interact. energy: 1.311 local terms energy: -127.139411 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -40.281 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -609.135236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.135236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.300162 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.001 local terms energy: -164.921694 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -600.139473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.139473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293874 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.001 local terms energy: -165.255729 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -50.632 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: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -587.263803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.263803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606690 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.003 local terms energy: -153.444835 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.345 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -599.498485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.498485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.735542 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.240 local terms energy: -172.234195 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -52.038 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -588.829353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.829353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143677 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.003 local terms energy: -154.611310 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -578.115718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.115718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.248000 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.001 local terms energy: -152.881126 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.061 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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -564.116231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.116231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157486 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.898 local terms energy: -139.336956 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -515.217659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.217659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463725 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -141.576 Base-Backbone interact. energy: 0.732 local terms energy: -129.912648 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -39.259 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: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -498.460033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.460033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.281891 (E_RNA) where: Base-Base interactions energy: -367.237 where: short stacking energy: -136.337 Base-Backbone interact. energy: -1.002 local terms energy: -136.042977 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 5.822 (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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -458.952292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.952292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.872742 (E_RNA) where: Base-Base interactions energy: -338.880 where: short stacking energy: -122.300 Base-Backbone interact. energy: 0.254 local terms energy: -125.246468 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -612.631713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.973554 (E_RNA) where: Base-Base interactions energy: -442.816 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.002 local terms energy: -170.155120 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -50.228 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: 187 Temperature: 0.950000 Total energy: -603.441639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.441639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163084 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.156 local terms energy: -162.709129 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -596.614524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936056 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.001 local terms energy: -160.111811 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -598.096581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.096581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.424785 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -171.067 Base-Backbone interact. energy: 0.315 local terms energy: -156.313097 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -51.345 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: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -588.975763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046216 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.229 local terms energy: -149.846901 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -51.890 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -573.137528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.137528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.298069 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.238 local terms energy: -153.453404 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -48.759 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -564.652956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.652956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.197558 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.290 local terms energy: -156.253766 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.041 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -511.122697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.122697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.821424 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -134.383 Base-Backbone interact. energy: 0.404 local terms energy: -140.176906 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -494.836127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.836127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.633167 (E_RNA) where: Base-Base interactions energy: -364.791 where: short stacking energy: -128.790 Base-Backbone interact. energy: -0.114 local terms energy: -131.727656 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -487.497878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.497878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393960 (E_RNA) where: Base-Base interactions energy: -350.824 where: short stacking energy: -125.593 Base-Backbone interact. energy: -1.280 local terms energy: -137.289816 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -611.083913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.083913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.629769 (E_RNA) where: Base-Base interactions energy: -447.119 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.001 local terms energy: -164.509943 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.440 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.221561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.775756 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.042 local terms energy: -164.350027 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -595.801251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.801251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.147497 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.001 local terms energy: -158.332303 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -51.936 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -592.432581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951572 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.124 local terms energy: -158.270093 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -585.999474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.553008 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -173.736 Base-Backbone interact. energy: -0.002 local terms energy: -149.817576 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -584.045831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.045831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122654 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -164.839 Base-Backbone interact. energy: 0.878 local terms energy: -158.990694 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -572.868498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.868498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344296 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.007 local terms energy: -147.816297 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -520.961698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.961698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.472949 (E_RNA) where: Base-Base interactions energy: -383.902 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.432 local terms energy: -137.139128 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -38.966 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: 188 Temperature: 1.300000 Total energy: -496.408732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.408732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605937 (E_RNA) where: Base-Base interactions energy: -362.785 where: short stacking energy: -130.962 Base-Backbone interact. energy: 0.701 local terms energy: -138.521957 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -491.797880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.797880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.516874 (E_RNA) where: Base-Base interactions energy: -369.452 where: short stacking energy: -138.477 Base-Backbone interact. energy: 0.683 local terms energy: -124.748525 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -613.563779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.563779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.851304 (E_RNA) where: Base-Base interactions energy: -456.826 where: short stacking energy: -177.507 Base-Backbone interact. energy: -0.006 local terms energy: -157.019433 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -601.558703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.558703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671748 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.001 local terms energy: -160.499360 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.895 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -589.554640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748336 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.026 local terms energy: -157.061710 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -47.377 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -580.369510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703310 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.005 local terms energy: -152.146347 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -576.782989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355539 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.002 local terms energy: -149.921164 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -51.211 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: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -583.326158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.693207 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.000 local terms energy: -146.773303 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.040 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: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -571.614095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.614095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.379919 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.001 local terms energy: -155.988357 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -513.524925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.524925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.307548 (E_RNA) where: Base-Base interactions energy: -388.996 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.452 local terms energy: -125.496574 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -500.519305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.519305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.989739 (E_RNA) where: Base-Base interactions energy: -369.178 where: short stacking energy: -123.664 Base-Backbone interact. energy: 0.412 local terms energy: -132.223890 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.169 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -490.005385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.986375 (E_RNA) where: Base-Base interactions energy: -357.174 where: short stacking energy: -127.239 Base-Backbone interact. energy: -0.189 local terms energy: -133.622873 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -614.310502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.310502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.712721 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.002 local terms energy: -173.308373 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -607.604299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.604299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.718983 (E_RNA) where: Base-Base interactions energy: -449.641 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.001 local terms energy: -158.077200 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -589.644663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205035 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.001 local terms energy: -154.904937 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -585.189097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.258699 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.011 local terms energy: -161.140670 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -581.948998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.948998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280252 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.172545 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -572.272185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738416 (E_RNA) where: Base-Base interactions energy: -422.803 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.002 local terms energy: -149.933522 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -46.541 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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -552.105418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.308642 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.157 local terms energy: -148.019183 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.792 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -488.664984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.664984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.538019 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -131.851 Base-Backbone interact. energy: 1.655 local terms energy: -128.137192 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -506.820131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.820131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.576086 (E_RNA) where: Base-Base interactions energy: -378.289 where: short stacking energy: -143.726 Base-Backbone interact. energy: -0.090 local terms energy: -131.196924 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -470.289584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.289584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001053 (E_RNA) where: Base-Base interactions energy: -347.705 where: short stacking energy: -132.317 Base-Backbone interact. energy: 0.753 local terms energy: -126.049936 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -610.654959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.654959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746129 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.001 local terms energy: -169.748724 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -594.768206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167110 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.000 local terms energy: -161.811841 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.828 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -607.532588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.532588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.635055 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.000 local terms energy: -169.034928 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -588.610924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.947393 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.001 local terms energy: -151.061390 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.826 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -583.381294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.659166 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.239 local terms energy: -153.780576 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.873 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -574.424374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578894 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.574 local terms energy: -148.235429 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -49.454 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -574.008776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.147439 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.005 local terms energy: -146.586789 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -520.430195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.501015 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -143.113 Base-Backbone interact. energy: 0.497 local terms energy: -143.529174 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 2.071 (S_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: 191 Temperature: 1.300000 Total energy: -489.640627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.640627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.497422 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -130.051 Base-Backbone interact. energy: 1.741 local terms energy: -121.664719 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -33.109 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -464.551327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.551327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.796262 (E_RNA) where: Base-Base interactions energy: -340.526 where: short stacking energy: -120.831 Base-Backbone interact. energy: -0.635 local terms energy: -126.635323 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 3.245 (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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -604.496890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585302 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.002 local terms energy: -161.327020 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -51.264 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: 192 Temperature: 0.950000 Total energy: -606.022346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.022346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221062 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.002 local terms energy: -163.859136 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.469 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -594.565887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.780377 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.241 local terms energy: -163.391044 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.020 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: 192 Temperature: 1.050000 Total energy: -593.261077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.261077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433683 (E_RNA) where: Base-Base interactions energy: -436.747 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.631 local terms energy: -156.055504 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -578.759320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433877 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.001 local terms energy: -154.587000 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -585.316826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676808 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.000 local terms energy: -157.161874 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.580 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -578.553201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.187355 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.006 local terms energy: -156.519420 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.494 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -538.164468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.676533 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -141.602 Base-Backbone interact. energy: -1.539 local terms energy: -136.568928 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -39.681 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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -484.588470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.588470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.806620 (E_RNA) where: Base-Base interactions energy: -361.022 where: short stacking energy: -128.213 Base-Backbone interact. energy: 0.313 local terms energy: -125.097996 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -485.459519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.459519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524686 (E_RNA) where: Base-Base interactions energy: -374.855 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.156 local terms energy: -112.786641 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -614.249316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.249316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562281 (E_RNA) where: Base-Base interactions energy: -447.410 where: short stacking energy: -176.265 Base-Backbone interact. energy: -0.000 local terms energy: -167.151782 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -607.426782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.426782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.564902 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.003 local terms energy: -164.728156 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -595.510834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.510834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291111 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.002 local terms energy: -157.728790 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -52.398 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -594.452433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.800834 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.002 local terms energy: -159.542601 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -568.498031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.498031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.764849 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.002 local terms energy: -161.794392 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -47.854 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: 193 Temperature: 1.150000 Total energy: -577.566159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.566159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806446 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.043 local terms energy: -158.375127 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -567.578891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.946666 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.002 local terms energy: -146.909873 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -482.054988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.054988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.081670 (E_RNA) where: Base-Base interactions energy: -358.740 where: short stacking energy: -133.036 Base-Backbone interact. energy: 2.353 local terms energy: -128.694372 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 3.027 (S_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: 193 Temperature: 1.300000 Total energy: -514.576273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.576273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.598379 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -143.086 Base-Backbone interact. energy: 1.422 local terms energy: -133.811250 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -483.497989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.497989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.911500 (E_RNA) where: Base-Base interactions energy: -352.539 where: short stacking energy: -129.857 Base-Backbone interact. energy: -0.726 local terms energy: -131.647064 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -614.051640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.051640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.101367 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.001 local terms energy: -166.971821 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -48.983 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -603.724296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.724296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034127 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.227 local terms energy: -165.840522 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -48.451 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -591.204894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.580882 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.025 local terms energy: -159.389272 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -50.969 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -600.749680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.749680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012445 (E_RNA) where: Base-Base interactions energy: -444.698 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.012 local terms energy: -156.302952 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -589.219790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506461 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.004 local terms energy: -153.695730 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.383 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -588.174354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.174354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743527 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.002 local terms energy: -157.199043 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -555.249957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.249957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.515355 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.001 local terms energy: -135.790767 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -48.288 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -455.747689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.747689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208141 (E_RNA) where: Base-Base interactions energy: -331.890 where: short stacking energy: -115.667 Base-Backbone interact. energy: 0.298 local terms energy: -126.616320 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -507.258565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.258565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.624349 (E_RNA) where: Base-Base interactions energy: -380.018 where: short stacking energy: -138.719 Base-Backbone interact. energy: -1.358 local terms energy: -127.248771 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -484.161696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.161696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437538 (E_RNA) where: Base-Base interactions energy: -364.977 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.208 local terms energy: -120.252382 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -612.399286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.399286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.490428 (E_RNA) where: Base-Base interactions energy: -443.415 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.002 local terms energy: -169.073119 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -611.364646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.364646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.465988 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.158 local terms energy: -169.919490 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.995 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -595.608524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204843 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.001 local terms energy: -161.244620 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -585.278995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.278995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.552912 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.004 local terms energy: -154.120043 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -589.785092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.969133 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.594 local terms energy: -156.454325 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -585.724869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.724869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977220 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.311443 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.737 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -570.397150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581386 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.280 local terms energy: -142.292612 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -520.293325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.293325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.307928 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -137.346 Base-Backbone interact. energy: 3.783 local terms energy: -140.046584 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -488.658709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.658709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400590 (E_RNA) where: Base-Base interactions energy: -368.734 where: short stacking energy: -125.901 Base-Backbone interact. energy: -1.167 local terms energy: -119.499444 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -30.858 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -483.331683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.331683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.771962 (E_RNA) where: Base-Base interactions energy: -359.285 where: short stacking energy: -123.933 Base-Backbone interact. energy: -0.345 local terms energy: -126.268946 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -614.933284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.933284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.036652 (E_RNA) where: Base-Base interactions energy: -449.485 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.000 local terms energy: -165.551646 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -602.565372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.565372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.728165 (E_RNA) where: Base-Base interactions energy: -446.109 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.001 local terms energy: -156.618314 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -50.410 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.058824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.254970 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.011 local terms energy: -165.476194 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -590.061434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.061434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151034 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.001 local terms energy: -157.211898 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -586.633972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889772 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.002 local terms energy: -147.766806 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -592.918496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228258 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.001 local terms energy: -152.537175 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -52.706 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -567.976042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.976042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437220 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.005 local terms energy: -155.141798 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.672 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -504.847747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.847747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.959736 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -142.116 Base-Backbone interact. energy: -1.772 local terms energy: -132.463759 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -488.252403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.252403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.988144 (E_RNA) where: Base-Base interactions energy: -353.954 where: short stacking energy: -128.821 Base-Backbone interact. energy: 4.061 local terms energy: -140.094915 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.736 (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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -465.473188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.473188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.019239 (E_RNA) where: Base-Base interactions energy: -336.011 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.547 local terms energy: -132.461780 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -609.854020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.854020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114406 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.044 local terms energy: -166.575128 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -605.982380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.982380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.059730 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.001 local terms energy: -161.527189 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -596.406630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732255 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.001 local terms energy: -162.500122 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.337 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: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -574.484129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.484129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792659 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.006 local terms energy: -147.575095 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -579.504150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.504150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.823720 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.002 local terms energy: -147.604817 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -593.175928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968684 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.004 local terms energy: -156.534572 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.211 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: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -550.976186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.976186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.445725 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.001 local terms energy: -134.337651 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -495.634629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.634629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.731706 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -136.249 Base-Backbone interact. energy: -0.803 local terms energy: -137.944700 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 5.097 (S_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: 197 Temperature: 1.300000 Total energy: -492.404150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.404150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.629709 (E_RNA) where: Base-Base interactions energy: -372.288 where: short stacking energy: -138.502 Base-Backbone interact. energy: 2.309 local terms energy: -124.650545 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -466.386902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.386902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.221302 (E_RNA) where: Base-Base interactions energy: -344.967 where: short stacking energy: -130.981 Base-Backbone interact. energy: 0.100 local terms energy: -126.353898 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -617.117857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.117857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.301410 (E_RNA) where: Base-Base interactions energy: -446.406 where: short stacking energy: -176.442 Base-Backbone interact. energy: -0.000 local terms energy: -170.895080 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -51.364 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -600.567847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.567847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.781239 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -170.189 Base-Backbone interact. energy: 0.946 local terms energy: -163.852368 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -592.290344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311379 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.239 local terms energy: -151.987544 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.039 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -593.018596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.018596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163754 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.001 local terms energy: -156.504386 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.179 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: 198 Temperature: 1.100000 Total energy: -589.624721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.424387 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.001 local terms energy: -157.788893 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.591 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: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -582.765663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.765663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929701 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.001 local terms energy: -159.225427 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -553.734684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.734684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129801 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.157 local terms energy: -135.536992 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -503.860698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.794767 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -138.384 Base-Backbone interact. energy: -0.310 local terms energy: -130.068382 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -511.192162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.192162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.448903 (E_RNA) where: Base-Base interactions energy: -378.535 where: short stacking energy: -138.890 Base-Backbone interact. energy: 1.607 local terms energy: -134.520408 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -40.294 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -475.737658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.737658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.973299 (E_RNA) where: Base-Base interactions energy: -347.118 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.374 local terms energy: -133.481791 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -613.062650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.273550 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.003 local terms energy: -173.947862 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -599.573183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.573183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816533 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.127 local terms energy: -165.544596 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.896 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -596.215621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.215621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573466 (E_RNA) where: Base-Base interactions energy: -439.011 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.001 local terms energy: -157.561431 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -589.406268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471165 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.003 local terms energy: -156.345283 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -50.149 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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -579.447602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.447602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698578 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.280 local terms energy: -147.688009 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -571.166026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.327174 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.001 local terms energy: -144.117096 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -46.440 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -573.288841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.685887 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.411 local terms energy: -152.467087 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.646 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -508.035534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.035534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862907 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -137.917 Base-Backbone interact. energy: 0.063 local terms energy: -128.499510 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -515.919197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.919197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.631130 (E_RNA) where: Base-Base interactions energy: -378.582 where: short stacking energy: -140.802 Base-Backbone interact. energy: 2.252 local terms energy: -140.300961 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -41.511 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -474.143441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.143441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740882 (E_RNA) where: Base-Base interactions energy: -354.252 where: short stacking energy: -129.135 Base-Backbone interact. energy: 2.064 local terms energy: -128.552836 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -611.265556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.265556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.359912 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.006 local terms energy: -163.103430 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.870 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -598.383451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.767700 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.047 local terms energy: -160.705904 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.481 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -596.266834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.266834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.564904 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.157 local terms energy: -162.122764 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.562 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -592.556072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790688 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.243 local terms energy: -152.570518 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -52.324 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -579.782423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.782423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.161682 (E_RNA) where: Base-Base interactions energy: -428.218 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.001 local terms energy: -151.943215 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -572.859990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094669 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.124 local terms energy: -153.650156 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -572.054347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589965 (E_RNA) where: Base-Base interactions energy: -414.102 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.001 local terms energy: -158.487274 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -513.849665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.849665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.215355 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -135.523 Base-Backbone interact. energy: -0.810 local terms energy: -137.916767 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -41.085 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: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -504.298765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.298765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.166383 (E_RNA) where: Base-Base interactions energy: -376.406 where: short stacking energy: -133.469 Base-Backbone interact. energy: 0.789 local terms energy: -129.549169 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -458.153601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.300362 (E_RNA) where: Base-Base interactions energy: -338.640 where: short stacking energy: -124.853 Base-Backbone interact. energy: 0.215 local terms energy: -126.875063 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -604.439770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.439770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.449684 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.167 local terms energy: -163.332199 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -601.497320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628483 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.006 local terms energy: -159.614315 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -592.809947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177979 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.002 local terms energy: -165.304041 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -47.646 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: 201 Temperature: 1.050000 Total energy: -592.949962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.949962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019683 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.001 local terms energy: -149.936017 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -580.073611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.319552 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.027 local terms energy: -158.872687 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.885 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -565.116426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.116426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.354133 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.002 local terms energy: -145.347615 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -569.881170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.881170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371366 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.006 local terms energy: -141.500538 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -518.635549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.635549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.967361 (E_RNA) where: Base-Base interactions energy: -394.208 where: short stacking energy: -150.569 Base-Backbone interact. energy: 2.450 local terms energy: -127.209462 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -537.132536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.132536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.290103 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.341 local terms energy: -138.878411 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -38.351 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -485.697877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.697877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.825978 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -131.743 Base-Backbone interact. energy: 1.082 local terms energy: -127.732290 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 1.128 (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: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -605.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030536 (E_RNA) where: Base-Base interactions energy: -442.120 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.045 local terms energy: -163.865207 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -51.301 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -603.638079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.659473 (E_RNA) where: Base-Base interactions energy: -446.522 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.042 local terms energy: -157.429965 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -598.344524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.392402 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.003 local terms energy: -157.514888 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -591.853160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.853160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164485 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.259 local terms energy: -156.045677 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -580.690936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923613 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.000 local terms energy: -154.923911 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -561.659600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888029 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.002 local terms energy: -140.833989 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -46.606 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -512.534141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.534141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.924470 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -151.974 Base-Backbone interact. energy: 1.704 local terms energy: -113.830732 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -572.791335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.080715 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.005 local terms energy: -153.903718 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -515.034345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.034345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.591621 (E_RNA) where: Base-Base interactions energy: -373.970 where: short stacking energy: -140.450 Base-Backbone interact. energy: 0.852 local terms energy: -143.473977 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -471.202026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.202026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.121259 (E_RNA) where: Base-Base interactions energy: -354.066 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.615 local terms energy: -119.440770 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -602.852094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004386 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.003 local terms energy: -159.075807 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -602.597196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.597196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890030 (E_RNA) where: Base-Base interactions energy: -442.141 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.000 local terms energy: -160.748704 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -582.732284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133638 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.001 local terms energy: -154.988952 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -597.730132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.923581 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.003 local terms energy: -174.034855 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -586.394001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.394001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784628 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.170 local terms energy: -155.437167 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -563.427978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.625136 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.003 local terms energy: -140.568147 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -47.777 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -529.981707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.981707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.692680 (E_RNA) where: Base-Base interactions energy: -382.526 where: short stacking energy: -139.283 Base-Backbone interact. energy: 0.003 local terms energy: -148.170089 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -574.107484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.107484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.308227 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.001 local terms energy: -149.586765 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -490.668168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.668168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.276920 (E_RNA) where: Base-Base interactions energy: -349.546 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.179 local terms energy: -142.551703 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -474.556088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.556088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.696152 (E_RNA) where: Base-Base interactions energy: -356.539 where: short stacking energy: -130.793 Base-Backbone interact. energy: -2.137 local terms energy: -120.020411 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -601.045182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.240209 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.292 local terms energy: -165.373149 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -52.316 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: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -612.166050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.458728 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.001 local terms energy: -167.380728 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -597.405567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.030746 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.000 local terms energy: -168.042902 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -590.795136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.795136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.187200 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.041 local terms energy: -150.642010 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -571.083705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.083705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494902 (E_RNA) where: Base-Base interactions energy: -418.208 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.001 local terms energy: -153.285673 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -573.593759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017763 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.005 local terms energy: -151.893034 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -578.587698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.587698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.607809 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.044 local terms energy: -152.568879 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -507.788949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.788949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.530357 (E_RNA) where: Base-Base interactions energy: -371.834 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.292 local terms energy: -136.405274 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -490.178584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.178584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.909632 (E_RNA) where: Base-Base interactions energy: -369.882 where: short stacking energy: -143.613 Base-Backbone interact. energy: -2.144 local terms energy: -120.884023 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 2.731 (S_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: 204 Temperature: 1.350000 Total energy: -507.040739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.040739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.450096 (E_RNA) where: Base-Base interactions energy: -380.892 where: short stacking energy: -139.137 Base-Backbone interact. energy: -1.073 local terms energy: -125.484805 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -40.176 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -603.771988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.771988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051410 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.002 local terms energy: -165.604987 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.642533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.952590 (E_RNA) where: Base-Base interactions energy: -441.086 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.001 local terms energy: -160.865380 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.632574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885695 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.000 local terms energy: -154.199120 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -588.140906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711702 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.163 local terms energy: -162.629046 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.201 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -568.954173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.954173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.266401 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.001 local terms energy: -137.925116 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -578.140151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161507 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.156 local terms energy: -151.580098 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.695 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -570.847212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.847212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.378147 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.003 local terms energy: -149.941530 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -49.791 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: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -510.088567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.088567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.523751 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -134.779 Base-Backbone interact. energy: 1.199 local terms energy: -129.870819 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -514.951944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.951944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.131473 (E_RNA) where: Base-Base interactions energy: -381.486 where: short stacking energy: -139.421 Base-Backbone interact. energy: 0.161 local terms energy: -133.806510 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -36.635 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: 205 Temperature: 1.350000 Total energy: -489.317245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.317245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.218847 (E_RNA) where: Base-Base interactions energy: -364.015 where: short stacking energy: -134.154 Base-Backbone interact. energy: -0.077 local terms energy: -126.126484 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -35.291 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: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -594.826693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916902 (E_RNA) where: Base-Base interactions energy: -442.268 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.045 local terms energy: -152.604269 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -602.161412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.433527 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.486 local terms energy: -164.135969 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -594.732336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019178 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.001 local terms energy: -157.217671 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -598.046727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.046727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397165 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.004 local terms energy: -160.997870 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -51.882 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: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -575.816746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249531 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.002 local terms energy: -156.159358 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -574.891245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.891245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945849 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.001 local terms energy: -149.202714 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.665 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -575.126938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517010 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -148.392394 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -496.382915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.382915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.871469 (E_RNA) where: Base-Base interactions energy: -369.343 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.380 local terms energy: -127.148661 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -488.192904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.192904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.490186 (E_RNA) where: Base-Base interactions energy: -361.889 where: short stacking energy: -140.306 Base-Backbone interact. energy: 5.468 local terms energy: -133.068683 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 1.297 (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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -509.351143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.351143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.987717 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.974 local terms energy: -131.397171 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -596.717450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.717450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.845068 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.002 local terms energy: -150.377962 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.049 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: 207 Temperature: 0.950000 Total energy: -603.655451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.857984 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.003 local terms energy: -165.406486 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -603.625421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.625421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.774046 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.000 local terms energy: -165.347380 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -593.040460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.040460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172525 (E_RNA) where: Base-Base interactions energy: -440.137 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.057 local terms energy: -152.978389 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -48.939 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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -585.679425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092780 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.596 local terms energy: -151.076545 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -574.903466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.903466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251968 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.004 local terms energy: -146.177672 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -51.163 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -576.244497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.244497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395674 (E_RNA) where: Base-Base interactions energy: -425.895 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.027 local terms energy: -150.473165 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -512.206826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.206826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.223281 (E_RNA) where: Base-Base interactions energy: -376.410 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.015 local terms energy: -136.798652 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -488.922996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.922996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.017259 (E_RNA) where: Base-Base interactions energy: -349.176 where: short stacking energy: -130.947 Base-Backbone interact. energy: -0.011 local terms energy: -142.830771 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -501.973076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.973076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.300007 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -126.126 Base-Backbone interact. energy: -0.016 local terms energy: -125.847238 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -38.943 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -609.290257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.290257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687595 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.001 local terms energy: -173.397463 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -598.849676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.849676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973747 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.001 local terms energy: -160.335433 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.410 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: 208 Temperature: 1.000000 Total energy: -600.852393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.852393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055122 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.005 local terms energy: -159.207532 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -596.654284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131239 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.001 local terms energy: -164.794343 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -51.078 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: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -572.280260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131586 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.145 local terms energy: -149.134036 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -49.619 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: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -577.088217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.489278 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.004 local terms energy: -153.233574 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -571.441015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.441015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.727749 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -159.554 Base-Backbone interact. energy: 1.364 local terms energy: -151.434534 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -47.932 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: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -517.087164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.087164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885757 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -142.518 Base-Backbone interact. energy: 2.238 local terms energy: -132.054635 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -511.511599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.511599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.966640 (E_RNA) where: Base-Base interactions energy: -385.242 where: short stacking energy: -143.647 Base-Backbone interact. energy: 2.771 local terms energy: -129.495382 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -9.913 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -499.856802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.856802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.765396 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -131.549 Base-Backbone interact. energy: 0.900 local terms energy: -130.766583 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -37.995 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -622.462062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.462062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.801098 (E_RNA) where: Base-Base interactions energy: -452.955 where: short stacking energy: -177.120 Base-Backbone interact. energy: -0.001 local terms energy: -169.844767 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -608.492503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.492503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.711611 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.001 local terms energy: -163.451757 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.448 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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -603.188805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.348276 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.001 local terms energy: -156.718688 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -48.805 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -596.051720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.051720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161529 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.001 local terms energy: -155.407088 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -594.322010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.322010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.705357 (E_RNA) where: Base-Base interactions energy: -439.740 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.007 local terms energy: -154.957679 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.585 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -585.467241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665333 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.000 local terms energy: -151.868886 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.836 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -566.353829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.353829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678636 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.005 local terms energy: -140.969273 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -529.369822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.369822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110779 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -141.292 Base-Backbone interact. energy: 1.744 local terms energy: -149.609117 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -43.209 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: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -506.986418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.986418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.294617 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.084 local terms energy: -123.034779 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -477.138223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.138223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.780531 (E_RNA) where: Base-Base interactions energy: -351.264 where: short stacking energy: -118.651 Base-Backbone interact. energy: 2.089 local terms energy: -128.605996 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -612.824472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.824472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203219 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.004 local terms energy: -172.346054 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -608.481857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.481857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.559615 (E_RNA) where: Base-Base interactions energy: -447.824 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.167 local terms energy: -160.568939 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.558 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -605.671003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.671003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.897909 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.041 local terms energy: -161.476378 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.115 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -594.616037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.002973 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.013 local terms energy: -158.996903 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -587.600704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961980 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.289 local terms energy: -155.129835 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -50.820 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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -571.764652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.764652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077411 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.280 local terms energy: -146.162916 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -45.054 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -572.315318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542354 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.005 local terms energy: -158.283184 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.924 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: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -520.204180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.204180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.715347 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -143.543 Base-Backbone interact. energy: 3.009 local terms energy: -141.039003 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -514.602141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.602141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.989592 (E_RNA) where: Base-Base interactions energy: -381.233 where: short stacking energy: -144.999 Base-Backbone interact. energy: 4.335 local terms energy: -139.091557 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -465.100031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.100031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.409692 (E_RNA) where: Base-Base interactions energy: -353.298 where: short stacking energy: -126.378 Base-Backbone interact. energy: 2.041 local terms energy: -116.152177 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -34.589 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -610.313631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.313631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452946 (E_RNA) where: Base-Base interactions energy: -445.314 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.001 local terms energy: -165.138297 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.429 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: 211 Temperature: 0.950000 Total energy: -599.614727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.614727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.686040 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.002 local terms energy: -166.291191 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.348 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: 211 Temperature: 1.000000 Total energy: -597.156869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.156869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424804 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.917 local terms energy: -158.740507 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -600.824979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.824979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.041448 (E_RNA) where: Base-Base interactions energy: -448.696 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.000 local terms energy: -152.345519 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.740 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -581.522428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686347 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.043 local terms energy: -152.564719 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.405 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -588.857601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.857601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218639 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.002 local terms energy: -150.831914 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -576.401081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.680354 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.006 local terms energy: -154.301006 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.947 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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -528.062693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.062693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.546241 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.555 local terms energy: -124.101809 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -8.951 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -503.772570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.772570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.878229 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -140.708 Base-Backbone interact. energy: 1.979 local terms energy: -128.051578 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -494.057330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.068253 (E_RNA) where: Base-Base interactions energy: -367.441 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.564 local terms energy: -127.063250 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -609.848702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.848702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.905680 (E_RNA) where: Base-Base interactions energy: -447.265 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.000 local terms energy: -162.640827 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -604.856046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119690 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.001 local terms energy: -160.449361 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -48.325 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -602.579715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.579715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.013520 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.294 local terms energy: -164.516432 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -595.825268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.164076 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.003 local terms energy: -167.179087 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.906 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: 212 Temperature: 1.100000 Total energy: -583.430804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.718650 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.006 local terms energy: -155.860999 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -51.461 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: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -572.373249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.373249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682985 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.319 local terms energy: -153.217725 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.751 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -564.247259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.247259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.365870 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.005 local terms energy: -141.511683 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.351 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -517.595315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.595315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.947599 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -137.017 Base-Backbone interact. energy: 0.879 local terms energy: -131.414124 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -495.275472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.275472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.895502 (E_RNA) where: Base-Base interactions energy: -370.124 where: short stacking energy: -138.485 Base-Backbone interact. energy: 1.414 local terms energy: -130.185723 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -37.821 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -478.766447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.766447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.460715 (E_RNA) where: Base-Base interactions energy: -368.844 where: short stacking energy: -133.637 Base-Backbone interact. energy: -1.442 local terms energy: -111.174574 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -602.852394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961075 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.006 local terms energy: -165.140473 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -603.352220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.352220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465247 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.001 local terms energy: -159.978449 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -604.639691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.639691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.808092 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.004 local terms energy: -163.728886 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.063 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -595.109421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.109421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.432454 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.009 local terms energy: -160.070480 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -579.793199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.793199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131804 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.131 local terms energy: -142.609103 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -572.596345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872646 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.005 local terms energy: -148.758840 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -47.904 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: 213 Temperature: 1.200000 Total energy: -559.985032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354288 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.576 local terms energy: -134.515481 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -44.782 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: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -512.429548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.429548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.795102 (E_RNA) where: Base-Base interactions energy: -380.744 where: short stacking energy: -130.882 Base-Backbone interact. energy: 1.274 local terms energy: -133.324513 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -40.811 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -513.333464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.333464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.998933 (E_RNA) where: Base-Base interactions energy: -383.579 where: short stacking energy: -139.747 Base-Backbone interact. energy: -0.297 local terms energy: -130.122470 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -41.502 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: 213 Temperature: 1.350000 Total energy: -459.774399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.774399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.050281 (E_RNA) where: Base-Base interactions energy: -344.115 where: short stacking energy: -121.836 Base-Backbone interact. energy: 0.467 local terms energy: -118.401378 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -610.331740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.331740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.557084 (E_RNA) where: Base-Base interactions energy: -452.909 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.042 local terms energy: -157.606221 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -600.139616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.139616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435852 (E_RNA) where: Base-Base interactions energy: -437.792 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.001 local terms energy: -162.642601 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.987 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -600.503287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.720695 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.156 local terms energy: -165.881376 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.832 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -591.161991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.161991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.408374 (E_RNA) where: Base-Base interactions energy: -442.420 where: short stacking energy: -175.288 Base-Backbone interact. energy: -0.007 local terms energy: -148.981460 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -574.059151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.059151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.189211 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.002 local terms energy: -149.955687 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.692 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: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -565.386229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.386229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.895901 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -163.937 Base-Backbone interact. energy: 0.040 local terms energy: -138.344989 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -580.465386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045787 (E_RNA) where: Base-Base interactions energy: -436.397 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.042 local terms energy: -144.607160 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.200 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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -532.374613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.374613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.037933 (E_RNA) where: Base-Base interactions energy: -385.623 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.458 local terms energy: -146.956735 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -486.207624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.207624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.461784 (E_RNA) where: Base-Base interactions energy: -352.787 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.833 local terms energy: -136.841732 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -492.300373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.589666 (E_RNA) where: Base-Base interactions energy: -375.722 where: short stacking energy: -145.573 Base-Backbone interact. energy: 6.053 local terms energy: -123.921169 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -602.868791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885676 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.005 local terms energy: -157.947816 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -604.671211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.671211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185358 (E_RNA) where: Base-Base interactions energy: -442.496 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.123 local terms energy: -162.566360 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.270 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -600.353867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.353867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.799337 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.042 local terms energy: -165.547313 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -48.481 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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -579.389368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592200 (E_RNA) where: Base-Base interactions energy: -430.682 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.001 local terms energy: -148.909320 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -586.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089309 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.001 local terms energy: -154.623564 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -577.520210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.520210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817881 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.417 local terms energy: -154.237866 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -577.966562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.313889 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.001 local terms energy: -146.548832 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -517.762829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.762829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.531867 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.533 local terms energy: -120.574969 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -477.567460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.567460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.583557 (E_RNA) where: Base-Base interactions energy: -355.103 where: short stacking energy: -134.159 Base-Backbone interact. energy: 0.308 local terms energy: -126.788237 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 4.016 (S_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: 215 Temperature: 1.350000 Total energy: -470.306587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.306587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.965069 (E_RNA) where: Base-Base interactions energy: -352.065 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.132 local terms energy: -127.767556 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -618.143302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.143302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.297488 (E_RNA) where: Base-Base interactions energy: -449.944 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.005 local terms energy: -168.348484 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.431 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: 216 Temperature: 0.950000 Total energy: -604.560942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.560942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680232 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.005 local terms energy: -159.703404 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -49.981 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -594.424071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468954 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.008 local terms energy: -156.247487 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.100 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -587.121987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.380893 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.165 local terms energy: -153.113319 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -590.803844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.803844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875959 (E_RNA) where: Base-Base interactions energy: -430.295 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.003 local terms energy: -160.578682 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.225 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -577.515191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696955 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.002 local terms energy: -161.193496 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -570.005781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620767 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.001 local terms energy: -140.133210 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -530.980770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.980770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.587787 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -142.837 Base-Backbone interact. energy: 2.009 local terms energy: -143.461669 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -476.022369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.022369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.246314 (E_RNA) where: Base-Base interactions energy: -348.482 where: short stacking energy: -133.739 Base-Backbone interact. energy: 0.587 local terms energy: -131.351070 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 3.224 (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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -470.753874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.753874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.610488 (E_RNA) where: Base-Base interactions energy: -355.371 where: short stacking energy: -128.326 Base-Backbone interact. energy: -0.049 local terms energy: -117.190476 where: bonds (distance) C4'-P energy: -4.387 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.857 (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: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -608.325584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.325584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.710059 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -176.142 Base-Backbone interact. energy: -0.000 local terms energy: -164.871156 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -603.368337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460939 (E_RNA) where: Base-Base interactions energy: -441.858 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.126 local terms energy: -161.477005 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -48.648 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: 217 Temperature: 1.000000 Total energy: -593.996504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338858 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.005 local terms energy: -157.864898 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.071 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -596.398618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.398618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648275 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.041 local terms energy: -161.633640 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.617 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -576.659150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973568 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.000 local terms energy: -149.502904 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -578.841554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.841554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.629637 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.587 local terms energy: -157.803199 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -570.883131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.883131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032632 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.004 local terms energy: -148.536098 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -45.855 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -501.102033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.102033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.804504 (E_RNA) where: Base-Base interactions energy: -377.635 where: short stacking energy: -135.732 Base-Backbone interact. energy: 4.325 local terms energy: -128.495055 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -38.360 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -491.219258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.219258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.023215 (E_RNA) where: Base-Base interactions energy: -365.908 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.322 local terms energy: -127.793056 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -484.661078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.661078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.824479 (E_RNA) where: Base-Base interactions energy: -356.440 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.258 local terms energy: -129.127127 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -616.648188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.648188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.868790 (E_RNA) where: Base-Base interactions energy: -446.931 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.000 local terms energy: -169.937288 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -607.316747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.654166 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.002 local terms energy: -162.014477 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -49.137 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -594.557910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773353 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.000 local terms energy: -158.119562 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -49.873 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -592.279850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.831003 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.001 local terms energy: -157.129655 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -50.261 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -590.005910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429311 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.000 local terms energy: -158.539767 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -571.429477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171923 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.001 local terms energy: -150.275041 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -566.578617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.578617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014307 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.001 local terms energy: -139.981334 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.309 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -508.295401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.295401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.104485 (E_RNA) where: Base-Base interactions energy: -379.231 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.751 local terms energy: -129.122119 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -489.613489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.716816 (E_RNA) where: Base-Base interactions energy: -358.496 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.603 local terms energy: -132.617783 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -492.970457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.970457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.174099 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -140.933 Base-Backbone interact. energy: 1.037 local terms energy: -125.853403 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -610.240677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.240677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.368345 (E_RNA) where: Base-Base interactions energy: -444.691 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.001 local terms energy: -165.676167 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.960 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: 219 Temperature: 0.950000 Total energy: -616.108868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.108868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.482936 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.000 local terms energy: -176.675847 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -601.486276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.486276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664216 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.001 local terms energy: -162.569899 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -598.267511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.267511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.495918 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.000 local terms energy: -161.344795 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.410 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: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -583.606193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.606193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808112 (E_RNA) where: Base-Base interactions energy: -424.762 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.000 local terms energy: -159.045579 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -573.386083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.468883 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.001 local terms energy: -150.483062 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.519 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: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -558.007120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322772 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.001 local terms energy: -146.334115 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -526.427916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.427916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.171377 (E_RNA) where: Base-Base interactions energy: -396.648 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.122 local terms energy: -130.401125 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -490.645657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.645657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.623179 (E_RNA) where: Base-Base interactions energy: -363.990 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.364 local terms energy: -129.269129 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 2.978 (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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -471.880974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.880974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.406652 (E_RNA) where: Base-Base interactions energy: -360.738 where: short stacking energy: -127.292 Base-Backbone interact. energy: 3.833 local terms energy: -121.501431 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 6.526 (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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -609.223313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.555383 (E_RNA) where: Base-Base interactions energy: -444.636 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.001 local terms energy: -164.918650 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -603.506395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.678178 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.001 local terms energy: -163.140434 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -48.664 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.445883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.445883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.753502 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.002 local terms energy: -168.032219 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -591.905217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.905217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.127112 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.003 local terms energy: -157.452743 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -577.342524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.342524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.823210 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.000 local terms energy: -152.759982 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -46.387 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -578.741565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.741565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971575 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.000 local terms energy: -144.939091 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -548.542610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.542610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.847469 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.003 local terms energy: -131.669132 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -499.900448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.900448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.645540 (E_RNA) where: Base-Base interactions energy: -375.596 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.133 local terms energy: -125.916470 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -497.727684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.727684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.870700 (E_RNA) where: Base-Base interactions energy: -366.014 where: short stacking energy: -138.704 Base-Backbone interact. energy: 1.490 local terms energy: -136.346370 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -488.482938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.482938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.262927 (E_RNA) where: Base-Base interactions energy: -369.590 where: short stacking energy: -143.215 Base-Backbone interact. energy: 3.008 local terms energy: -123.681261 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -615.224739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.224739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.551003 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.000 local terms energy: -171.590776 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -604.399462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.399462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732773 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.002 local terms energy: -167.621835 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -596.721520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296182 (E_RNA) where: Base-Base interactions energy: -437.365 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.002 local terms energy: -159.929727 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -591.087723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.087723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.815712 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.575 local terms energy: -155.675487 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.920 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: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -567.145595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.619126 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.006 local terms energy: -145.726639 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -47.588 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -577.722944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.114658 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.003 local terms energy: -157.145054 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.342 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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -553.551042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.551042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.357403 (E_RNA) where: Base-Base interactions energy: -402.964 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.002 local terms energy: -151.391534 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -510.558469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.558469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.325790 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.174 local terms energy: -136.329629 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -483.683655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.683655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.453817 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -130.781 Base-Backbone interact. energy: 0.775 local terms energy: -127.224800 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -486.160339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.160339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.555143 (E_RNA) where: Base-Base interactions energy: -384.566 where: short stacking energy: -138.195 Base-Backbone interact. energy: 0.715 local terms energy: -102.704239 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -615.097861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.097861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.282492 (E_RNA) where: Base-Base interactions energy: -452.764 where: short stacking energy: -177.389 Base-Backbone interact. energy: -0.123 local terms energy: -162.714958 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -609.107230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.107230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.309913 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.013 local terms energy: -165.870413 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -597.764787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.764787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.857238 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.001 local terms energy: -161.485697 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -589.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232080 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.030 local terms energy: -157.875904 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.831 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: 222 Temperature: 1.100000 Total energy: -590.945147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.998943 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.320 local terms energy: -156.855668 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -51.161 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -578.265235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.677202 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.003 local terms energy: -152.804820 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -563.121450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.121450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.459025 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.001 local terms energy: -145.457483 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -508.894061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.894061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.346396 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -146.344 Base-Backbone interact. energy: 0.571 local terms energy: -135.018472 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -491.603504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.603504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.073304 (E_RNA) where: Base-Base interactions energy: -375.844 where: short stacking energy: -138.672 Base-Backbone interact. energy: 1.708 local terms energy: -117.937132 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -38.483 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: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -477.596544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.596544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742772 (E_RNA) where: Base-Base interactions energy: -359.248 where: short stacking energy: -130.942 Base-Backbone interact. energy: -0.472 local terms energy: -119.023558 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -601.961120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.211024 (E_RNA) where: Base-Base interactions energy: -441.333 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.005 local terms energy: -160.872302 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.455 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -601.178132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.178132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.231273 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.239 local terms energy: -161.644230 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -598.283260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503897 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.055 local terms energy: -163.168655 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.270811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713618 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.000 local terms energy: -156.917443 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -572.101143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.101143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.317299 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.002 local terms energy: -144.716331 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -50.151 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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -562.829825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.829825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185573 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.044 local terms energy: -143.694484 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.368 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -575.836295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.836295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.374023 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.019 local terms energy: -145.264524 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -51.878 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -526.216022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.216022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.849704 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -143.222 Base-Backbone interact. energy: 2.394 local terms energy: -134.742050 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -40.547 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -493.522205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.522205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.119686 (E_RNA) where: Base-Base interactions energy: -382.880 where: short stacking energy: -135.961 Base-Backbone interact. energy: 2.954 local terms energy: -114.193286 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -494.675269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.675269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.689196 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -139.099 Base-Backbone interact. energy: 0.114 local terms energy: -130.315801 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -603.858211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.858211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115009 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.001 local terms energy: -163.641693 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -601.139026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216881 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.001 local terms energy: -162.209920 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -49.391 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -589.141868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.141868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386504 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.003 local terms energy: -160.676783 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -590.552928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669968 (E_RNA) where: Base-Base interactions energy: -423.832 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.043 local terms energy: -166.794892 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -567.963579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.963579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202081 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.003 local terms energy: -139.473414 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -46.536 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: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -571.328027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.328027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.722044 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.003 local terms energy: -150.093659 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -46.103 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -577.011455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191045 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.002 local terms energy: -145.754454 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -48.394 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -521.562903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.562903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.147987 (E_RNA) where: Base-Base interactions energy: -399.333 where: short stacking energy: -147.944 Base-Backbone interact. energy: 2.444 local terms energy: -125.258704 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -44.017 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -486.561737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.561737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.473067 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.259 local terms energy: -116.037577 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -34.728 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: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -489.289227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.289227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.384992 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -141.122 Base-Backbone interact. energy: 3.378 local terms energy: -128.806344 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -607.952953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.952953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.453844 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.008 local terms energy: -168.314308 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -601.920673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133498 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.005 local terms energy: -158.709666 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -599.006812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.280089 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.002 local terms energy: -159.847835 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.772 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -593.541647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.541647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.862919 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.000 local terms energy: -154.347709 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -582.910346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202320 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.008 local terms energy: -161.740853 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.200 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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -578.562454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.562454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.061090 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.006 local terms energy: -155.503936 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -568.147031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647155 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.017 local terms energy: -146.241921 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -507.522064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.522064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.362223 (E_RNA) where: Base-Base interactions energy: -382.375 where: short stacking energy: -136.531 Base-Backbone interact. energy: 2.215 local terms energy: -128.201497 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -38.835 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -506.652059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.652059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.425399 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -137.374 Base-Backbone interact. energy: 4.672 local terms energy: -130.676497 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -508.921896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.921896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.341807 (E_RNA) where: Base-Base interactions energy: -380.620 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.437 local terms energy: -128.285705 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -604.958165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.958165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272871 (E_RNA) where: Base-Base interactions energy: -441.726 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.289 local terms energy: -163.257767 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -600.409823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.409823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834622 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.000 local terms energy: -160.863586 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.425 (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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -597.081305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.449581 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -161.023 Base-Backbone interact. energy: 0.087 local terms energy: -169.566043 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -51.548 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -592.905744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195084 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.212 local terms energy: -158.579351 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.735 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -578.208489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.208489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555941 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.001 local terms energy: -156.475612 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -578.366344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518841 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.003 local terms energy: -142.256843 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -575.637691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.637691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829650 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.001 local terms energy: -147.836561 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.570 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -514.343418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.343418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.770401 (E_RNA) where: Base-Base interactions energy: -376.144 where: short stacking energy: -140.434 Base-Backbone interact. energy: 2.148 local terms energy: -141.774583 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -496.053657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.053657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.426596 (E_RNA) where: Base-Base interactions energy: -365.809 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.733 local terms energy: -133.884428 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 4.373 (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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -485.684805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.684805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170030 (E_RNA) where: Base-Base interactions energy: -361.534 where: short stacking energy: -134.668 Base-Backbone interact. energy: 2.849 local terms energy: -128.485768 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -607.185319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.185319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.419552 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.000 local terms energy: -164.594863 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -604.380800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.789590 (E_RNA) where: Base-Base interactions energy: -448.913 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.122 local terms energy: -155.754370 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -601.495280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.495280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580794 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.002 local terms energy: -161.286944 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -52.017 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -592.954399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.954399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697129 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.001 local terms energy: -157.281770 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -52.603 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -576.192861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.741023 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.003 local terms energy: -147.130613 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -572.914510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129375 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.000 local terms energy: -155.607758 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.899 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: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -570.079260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.079260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361755 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.112 local terms energy: -149.534188 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -47.513 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: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -498.021776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.021776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.945418 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.423 local terms energy: -122.193718 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -38.322 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -503.355107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.263081 (E_RNA) where: Base-Base interactions energy: -376.412 where: short stacking energy: -133.516 Base-Backbone interact. energy: 1.591 local terms energy: -129.441961 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -482.011673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.011673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.728034 (E_RNA) where: Base-Base interactions energy: -365.633 where: short stacking energy: -139.526 Base-Backbone interact. energy: 0.672 local terms energy: -120.766635 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -37.041 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: 228 Temperature: 0.900000 Total energy: -611.820696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.820696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.847705 (E_RNA) where: Base-Base interactions energy: -443.669 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.004 local terms energy: -168.175019 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -51.833 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -599.570860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.570860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770555 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -168.822 Base-Backbone interact. energy: 0.847 local terms energy: -158.584016 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -52.403 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -606.074423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.074423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.166092 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.000 local terms energy: -166.833303 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -588.120767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462824 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.013 local terms energy: -158.103154 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -587.135310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.135310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580097 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.486 local terms energy: -151.052344 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -569.656730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.725469 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.002 local terms energy: -143.932321 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -586.678792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195625 (E_RNA) where: Base-Base interactions energy: -436.565 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.004 local terms energy: -150.626104 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.547 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -517.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.878233 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.551 local terms energy: -137.127405 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.193 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: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -481.302559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.302559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.024365 (E_RNA) where: Base-Base interactions energy: -366.889 where: short stacking energy: -134.614 Base-Backbone interact. energy: -0.789 local terms energy: -119.346239 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -488.310113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.310113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.038773 (E_RNA) where: Base-Base interactions energy: -358.559 where: short stacking energy: -134.501 Base-Backbone interact. energy: -0.310 local terms energy: -132.170554 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -612.267163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.267163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.470609 (E_RNA) where: Base-Base interactions energy: -446.040 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.001 local terms energy: -166.430047 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -613.077924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.077924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.154764 (E_RNA) where: Base-Base interactions energy: -447.477 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.000 local terms energy: -165.677049 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -50.454 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: 229 Temperature: 1.000000 Total energy: -595.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.994868 (E_RNA) where: Base-Base interactions energy: -430.511 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.217 local terms energy: -165.266576 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -587.210857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952827 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.000 local terms energy: -158.923785 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -578.877357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.877357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149656 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.009 local terms energy: -146.929248 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -577.929836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.170191 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.002 local terms energy: -148.337336 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -557.945293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.945293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247994 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.002 local terms energy: -143.137476 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.003 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -513.444759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.444759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.900943 (E_RNA) where: Base-Base interactions energy: -379.847 where: short stacking energy: -139.886 Base-Backbone interact. energy: 7.716 local terms energy: -145.770655 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -542.291392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.401530 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -152.347 Base-Backbone interact. energy: 3.796 local terms energy: -139.037165 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -41.708 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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -520.351783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.351783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.258705 (E_RNA) where: Base-Base interactions energy: -396.089 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.066 local terms energy: -125.103847 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -612.781421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.781421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.163266 (E_RNA) where: Base-Base interactions energy: -448.660 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.001 local terms energy: -164.502337 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -601.319548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.319548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.579184 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -161.063804 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -582.214193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.214193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580849 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.005 local terms energy: -156.812824 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -587.960356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.960356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332776 (E_RNA) where: Base-Base interactions energy: -437.627 where: short stacking energy: -167.230 Base-Backbone interact. energy: 0.152 local terms energy: -150.858304 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -48.628 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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -592.677422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.677422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.853303 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.002 local terms energy: -164.043222 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -579.018200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.018200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333360 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.001 local terms energy: -154.047883 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -572.916007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143370 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.042 local terms energy: -157.749128 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.121 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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -514.824850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.824850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.279684 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.079 local terms energy: -136.771051 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -523.679595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.679595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.344595 (E_RNA) where: Base-Base interactions energy: -395.211 where: short stacking energy: -147.132 Base-Backbone interact. energy: 0.148 local terms energy: -129.280660 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -41.429 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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -492.035702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.035702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.613539 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -141.541 Base-Backbone interact. energy: 8.178 local terms energy: -121.057534 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -36.180 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -610.075957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.075957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.387656 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.000 local terms energy: -166.154121 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.027 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -605.553906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.553906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664513 (E_RNA) where: Base-Base interactions energy: -445.119 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.000 local terms energy: -160.545383 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.247 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -580.702963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.826239 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.217 local terms energy: -155.632306 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -47.357 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -595.901833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049740 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.011 local terms energy: -155.124793 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.499710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982551 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.042 local terms energy: -152.159756 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -582.573336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.573336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.793287 (E_RNA) where: Base-Base interactions energy: -427.969 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.174 local terms energy: -154.650388 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -572.035150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.219691 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.003 local terms energy: -157.627629 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -541.081275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.081275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.318480 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.029 local terms energy: -131.985246 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -40.132 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: 231 Temperature: 1.300000 Total energy: -505.110030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.110030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.473681 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -140.899 Base-Backbone interact. energy: 1.014 local terms energy: -123.683689 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -490.662756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.662756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.163490 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -137.630 Base-Backbone interact. energy: 2.070 local terms energy: -127.356026 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -613.334880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.334880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.481131 (E_RNA) where: Base-Base interactions energy: -440.369 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.041 local terms energy: -173.070702 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -50.092 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: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -604.021875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.021875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319992 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -174.791 Base-Backbone interact. energy: -0.124 local terms energy: -162.248080 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -599.588155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.588155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.017738 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.003 local terms energy: -161.385449 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -589.426278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758625 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.007 local terms energy: -151.487786 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.657 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: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -574.281949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.281949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011717 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.198 local terms energy: -151.225803 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -586.195055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535112 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.002 local terms energy: -156.617800 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -575.593752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.983453 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.043 local terms energy: -145.312531 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -532.988026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.645308 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -145.421 Base-Backbone interact. energy: -0.054 local terms energy: -141.216118 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -39.846 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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -504.807757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.807757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722757 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.954 local terms energy: -127.121633 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -487.474729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.474729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.057871 (E_RNA) where: Base-Base interactions energy: -380.822 where: short stacking energy: -139.392 Base-Backbone interact. energy: -1.064 local terms energy: -106.172195 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -607.264474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.441649 (E_RNA) where: Base-Base interactions energy: -444.337 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.002 local terms energy: -163.103256 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.758 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: 233 Temperature: 0.950000 Total energy: -605.173227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.231695 (E_RNA) where: Base-Base interactions energy: -446.580 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.157 local terms energy: -158.495393 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.685 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -602.414582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.414582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549981 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.006 local terms energy: -166.660534 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -587.125849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.209585 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.004 local terms energy: -148.792786 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.938 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: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -584.891940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.891940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241611 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.001 local terms energy: -153.011437 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -580.902379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.902379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.372255 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.002 local terms energy: -156.199798 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -578.572628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.572628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.859513 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.002 local terms energy: -147.324948 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.558 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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -535.385247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.385247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.491514 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -146.496 Base-Backbone interact. energy: 0.084 local terms energy: -135.972472 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -40.800 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -476.311987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.311987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.805117 (E_RNA) where: Base-Base interactions energy: -355.042 where: short stacking energy: -134.418 Base-Backbone interact. energy: -0.296 local terms energy: -125.467338 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 4.493 (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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -484.345398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.345398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.592451 (E_RNA) where: Base-Base interactions energy: -367.116 where: short stacking energy: -140.068 Base-Backbone interact. energy: 0.590 local terms energy: -121.066132 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -610.400578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.400578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.678308 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.299 local terms energy: -166.993173 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -603.235788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.392716 (E_RNA) where: Base-Base interactions energy: -445.328 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.042 local terms energy: -158.023245 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.296 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: 234 Temperature: 1.000000 Total energy: -593.006976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048333 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.042 local terms energy: -150.621239 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -593.623327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.727478 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -163.735 Base-Backbone interact. energy: 0.212 local terms energy: -157.019568 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -583.092228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.700081 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.001 local terms energy: -155.456279 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -574.751664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.751664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.125364 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.249 local terms energy: -150.279247 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -533.980659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.980659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.265616 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -146.329 Base-Backbone interact. energy: 2.099 local terms energy: -138.882804 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -564.046977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.046977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324188 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.004 local terms energy: -145.853478 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -48.300 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: 234 Temperature: 1.300000 Total energy: -504.642207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.642207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.053708 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -137.283 Base-Backbone interact. energy: 1.733 local terms energy: -127.015933 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -479.071345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.071345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.264210 (E_RNA) where: Base-Base interactions energy: -359.468 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.143 local terms energy: -122.653966 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 3.193 (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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -610.760352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.760352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.860507 (E_RNA) where: Base-Base interactions energy: -448.161 where: short stacking energy: -173.363 Base-Backbone interact. energy: -0.289 local terms energy: -162.409995 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -604.400573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564542 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.164 local terms energy: -164.094298 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -52.501 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -597.975849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.975849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107003 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.025 local terms energy: -163.076226 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -581.666956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.779334 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.002 local terms energy: -150.247145 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.237 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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -592.797686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.995419 (E_RNA) where: Base-Base interactions energy: -428.821 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.159 local terms energy: -164.015541 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -583.115593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291757 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.001 local terms energy: -154.292696 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -537.647842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.647842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.231644 (E_RNA) where: Base-Base interactions energy: -392.371 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.109 local terms energy: -145.751278 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -518.369289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.028126 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -142.835 Base-Backbone interact. energy: 1.047 local terms energy: -136.477155 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -38.434 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -541.696295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.696295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.985737 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.156 local terms energy: -130.647319 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -47.722 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -454.214773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.214773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.616603 (E_RNA) where: Base-Base interactions energy: -330.269 where: short stacking energy: -126.968 Base-Backbone interact. energy: -1.808 local terms energy: -127.539001 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 5.402 (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: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -608.775672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.775672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.973876 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.002 local terms energy: -171.725110 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -588.514984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.860679 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.149 local terms energy: -156.841705 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.531 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: 236 Temperature: 1.000000 Total energy: -587.087282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.312839 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.123 local terms energy: -158.518642 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -596.384122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751291 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.002 local terms energy: -158.599839 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -590.759586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.808552 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.003 local terms energy: -154.086306 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.261 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: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -579.785722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.993436 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.002 local terms energy: -149.672259 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.779 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -530.206362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.206362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627159 (E_RNA) where: Base-Base interactions energy: -401.983 where: short stacking energy: -146.632 Base-Backbone interact. energy: 3.247 local terms energy: -131.891642 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -524.677193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.677193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824162 (E_RNA) where: Base-Base interactions energy: -393.436 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.622 local terms energy: -130.765644 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -552.502240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.502240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778287 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.190 local terms energy: -137.812023 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -456.083830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.083830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.878900 (E_RNA) where: Base-Base interactions energy: -337.405 where: short stacking energy: -126.849 Base-Backbone interact. energy: 1.735 local terms energy: -122.208721 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -607.929451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.929451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.987798 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.156 local terms energy: -163.307526 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.518 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -594.025423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260171 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.002 local terms energy: -161.125156 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -590.424380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849707 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.178 local terms energy: -156.713436 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -589.955173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075961 (E_RNA) where: Base-Base interactions energy: -429.424 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.017 local terms energy: -160.635182 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -595.605801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.605801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923657 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.001 local terms energy: -157.934905 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -584.055505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.055505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363926 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.413 local terms energy: -158.772136 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -531.195075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.364650 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.375 local terms energy: -136.209050 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -40.118 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -538.587164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.587164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.800726 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.081 local terms energy: -142.534579 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -514.156886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.156886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.281331 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.006 local terms energy: -134.753909 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -452.577239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.577239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.270339 (E_RNA) where: Base-Base interactions energy: -340.022 where: short stacking energy: -117.337 Base-Backbone interact. energy: 1.598 local terms energy: -115.846708 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -612.226697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.226697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.404431 (E_RNA) where: Base-Base interactions energy: -445.382 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.001 local terms energy: -167.021028 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -605.791177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972091 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.003 local terms energy: -161.570865 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -593.022369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.022369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.459271 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.167 local terms energy: -160.518577 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -589.236629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.236629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.545641 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.122 local terms energy: -156.813568 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -580.478260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.478260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.916735 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.607 local terms energy: -149.325098 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.892 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -575.943173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.199289 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.866 local terms energy: -155.428811 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -559.416066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.416066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482316 (E_RNA) where: Base-Base interactions energy: -404.102 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.003 local terms energy: -156.377477 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -513.495033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.495033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.227664 (E_RNA) where: Base-Base interactions energy: -388.146 where: short stacking energy: -147.103 Base-Backbone interact. energy: 2.853 local terms energy: -128.934561 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -509.500226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.500226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.048443 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.071 local terms energy: -132.855555 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -441.669961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.669961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.873015 (E_RNA) where: Base-Base interactions energy: -340.683 where: short stacking energy: -122.162 Base-Backbone interact. energy: 5.816 local terms energy: -110.005972 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 3.203 (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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.105604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.105604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362516 (E_RNA) where: Base-Base interactions energy: -443.097 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.003 local terms energy: -161.262310 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -50.848 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: 239 Temperature: 0.950000 Total energy: -607.498279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.498279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.644666 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.002 local terms energy: -162.097380 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -596.932578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416325 (E_RNA) where: Base-Base interactions energy: -440.205 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.019 local terms energy: -157.192354 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -591.773782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974699 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.295 local terms energy: -158.831466 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -584.077809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769942 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.123 local terms energy: -158.168380 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -577.494433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.721809 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.174 local terms energy: -149.728458 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -558.535703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.535703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.662255 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -160.413 Base-Backbone interact. energy: 0.017 local terms energy: -136.285952 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.037 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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -515.846863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.846863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.665248 (E_RNA) where: Base-Base interactions energy: -376.527 where: short stacking energy: -143.323 Base-Backbone interact. energy: 0.615 local terms energy: -140.753346 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -509.075233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.075233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.297791 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -139.789 Base-Backbone interact. energy: 1.535 local terms energy: -140.664772 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -446.451465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.451465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.617924 (E_RNA) where: Base-Base interactions energy: -346.850 where: short stacking energy: -131.075 Base-Backbone interact. energy: 0.611 local terms energy: -103.379066 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 3.166 (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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -608.048729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.048729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.190635 (E_RNA) where: Base-Base interactions energy: -437.038 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.004 local terms energy: -171.148585 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.285 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -598.115417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.115417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.216039 (E_RNA) where: Base-Base interactions energy: -439.475 where: short stacking energy: -171.977 Base-Backbone interact. energy: 0.540 local terms energy: -159.280892 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.818 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.611988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773053 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.006 local terms energy: -156.295935 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.609 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -592.757168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.757168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.092958 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.576 local terms energy: -156.379036 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -575.138416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475079 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.001 local terms energy: -151.004342 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -573.832513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.832513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.047185 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -165.920 Base-Backbone interact. energy: 0.060 local terms energy: -144.005176 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -49.264 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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -563.657077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.657077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.946263 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.278 local terms energy: -151.438720 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -528.039829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.039829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.238482 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -152.498 Base-Backbone interact. energy: 0.031 local terms energy: -116.546783 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -40.801 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: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -498.560541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.560541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.989043 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.164 local terms energy: -125.691475 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -457.553312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.553312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.794286 (E_RNA) where: Base-Base interactions energy: -341.803 where: short stacking energy: -119.762 Base-Backbone interact. energy: 1.149 local terms energy: -120.139928 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -607.226629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.226629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483765 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.240 local terms energy: -163.496873 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.229 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -600.852454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.852454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.993434 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.002 local terms energy: -162.847313 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -51.072 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -604.379543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615657 (E_RNA) where: Base-Base interactions energy: -444.088 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.001 local terms energy: -160.526466 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -51.106 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -591.200592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336346 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.004 local terms energy: -153.063036 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -52.248 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: 241 Temperature: 1.100000 Total energy: -584.499532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.903910 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.008 local terms energy: -148.565141 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -568.063015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.063015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462119 (E_RNA) where: Base-Base interactions energy: -419.781 where: short stacking energy: -159.107 Base-Backbone interact. energy: 0.627 local terms energy: -149.308491 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -575.016197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.016197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.437789 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.004 local terms energy: -152.384536 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -522.554045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.554045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.154342 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.802 local terms energy: -122.012878 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -488.102137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.102137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.420141 (E_RNA) where: Base-Base interactions energy: -358.189 where: short stacking energy: -132.476 Base-Backbone interact. energy: 1.398 local terms energy: -132.629301 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -462.296232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.296232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.146315 (E_RNA) where: Base-Base interactions energy: -346.713 where: short stacking energy: -121.514 Base-Backbone interact. energy: -0.846 local terms energy: -115.587569 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -610.330765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.330765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.445428 (E_RNA) where: Base-Base interactions energy: -457.061 where: short stacking energy: -177.311 Base-Backbone interact. energy: -0.001 local terms energy: -153.383755 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -49.559 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: 242 Temperature: 0.950000 Total energy: -598.052903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188478 (E_RNA) where: Base-Base interactions energy: -439.488 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.001 local terms energy: -158.700090 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -46.259 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -596.933698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.933698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.060068 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.003 local terms energy: -157.566535 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -595.847181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718740 (E_RNA) where: Base-Base interactions energy: -433.789 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.240 local terms energy: -162.689394 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -579.211693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368695 (E_RNA) where: Base-Base interactions energy: -427.976 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.009 local terms energy: -152.131732 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -573.260873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.260873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450372 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.001 local terms energy: -144.164974 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -538.162985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.162985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.584436 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -142.785 Base-Backbone interact. energy: 0.156 local terms energy: -151.867901 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -559.536553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.122862 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.281 local terms energy: -140.347599 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -46.580 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -502.596204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.596204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.294166 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.098 local terms energy: -128.455755 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -441.134663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.134663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.953422 (E_RNA) where: Base-Base interactions energy: -337.966 where: short stacking energy: -128.267 Base-Backbone interact. energy: 0.655 local terms energy: -107.642987 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.755709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.755709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.010025 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.001 local terms energy: -172.758235 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -598.554925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.554925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065019 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.003 local terms energy: -169.688308 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -595.666035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.666035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798990 (E_RNA) where: Base-Base interactions energy: -445.895 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.001 local terms energy: -149.902912 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.257 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -601.932691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.313756 (E_RNA) where: Base-Base interactions energy: -442.395 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.001 local terms energy: -159.918610 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -580.414422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.662504 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.003 local terms energy: -148.242429 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -580.269867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.269867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447410 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.001 local terms energy: -152.239591 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.877 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -541.459747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.459747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.530558 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.238 local terms energy: -133.023017 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -507.114078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.363209 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -133.772 Base-Backbone interact. energy: 1.517 local terms energy: -133.275498 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -38.110 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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -558.044885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.044885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.744663 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.241 local terms energy: -138.798818 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -450.924556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.924556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.727948 (E_RNA) where: Base-Base interactions energy: -336.095 where: short stacking energy: -123.546 Base-Backbone interact. energy: -0.895 local terms energy: -119.737657 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 5.803 (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: 244 Temperature: 0.900000 Total energy: -611.818334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.818334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.071018 (E_RNA) where: Base-Base interactions energy: -444.000 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.002 local terms energy: -168.144091 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -599.350660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.350660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.794053 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.000 local terms energy: -163.202925 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -595.410478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.660689 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.001 local terms energy: -158.882757 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -50.319 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -588.574965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.574965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.284936 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.009 local terms energy: -154.255616 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.764 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -588.457982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666160 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.003 local terms energy: -158.820794 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -47.570 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: 244 Temperature: 1.150000 Total energy: -582.501994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.501994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.860347 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.003 local terms energy: -157.933493 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -533.362488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.362488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.127512 (E_RNA) where: Base-Base interactions energy: -388.675 where: short stacking energy: -145.198 Base-Backbone interact. energy: 0.128 local terms energy: -145.581235 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -517.956540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.956540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.463024 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -147.665 Base-Backbone interact. energy: 1.935 local terms energy: -128.528837 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -467.663992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.663992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.526514 (E_RNA) where: Base-Base interactions energy: -359.078 where: short stacking energy: -133.285 Base-Backbone interact. energy: 7.740 local terms energy: -121.188688 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -534.785553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.785553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.037249 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.003 local terms energy: -127.195565 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.861 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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -615.960642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.960642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.053352 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.239 local terms energy: -172.319304 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.093 (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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -603.792094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976387 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.001 local terms energy: -169.764887 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -601.739880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.856685 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.280 local terms energy: -167.900828 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -600.374757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.374757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769385 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.001 local terms energy: -167.990690 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -51.244 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -577.710536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.710536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887514 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.150 local terms energy: -152.306868 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.507 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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -576.143353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.690684 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.002 local terms energy: -135.806402 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -525.791913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.791913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.207400 (E_RNA) where: Base-Base interactions energy: -395.414 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.224 local terms energy: -130.569039 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -521.111178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.111178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.966929 (E_RNA) where: Base-Base interactions energy: -373.174 where: short stacking energy: -143.650 Base-Backbone interact. energy: 1.297 local terms energy: -150.090153 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -467.718323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.718323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.597209 (E_RNA) where: Base-Base interactions energy: -354.719 where: short stacking energy: -133.842 Base-Backbone interact. energy: 0.953 local terms energy: -116.830796 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -551.168971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.168971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.978676 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.013 local terms energy: -150.275529 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -615.555930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.555930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.890797 (E_RNA) where: Base-Base interactions energy: -449.332 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.125 local terms energy: -166.449060 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -604.595457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.595457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880334 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.003 local terms energy: -160.431968 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -595.379347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.379347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.501597 (E_RNA) where: Base-Base interactions energy: -448.843 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.001 local terms energy: -146.657912 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.575 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: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -592.637119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900721 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.038 local terms energy: -153.668176 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -582.109075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309707 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.004 local terms energy: -155.639479 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -580.732699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.157051 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.242 local terms energy: -150.152482 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -543.002315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.002315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.454418 (E_RNA) where: Base-Base interactions energy: -399.721 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.002 local terms energy: -143.731122 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -41.497 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -506.356274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.356274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.734293 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -141.819 Base-Backbone interact. energy: 1.185 local terms energy: -132.816753 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 1.378 (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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -558.403998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.625548 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.058 local terms energy: -141.340925 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.265 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -476.540250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.540250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.777495 (E_RNA) where: Base-Base interactions energy: -357.907 where: short stacking energy: -126.365 Base-Backbone interact. energy: 4.212 local terms energy: -125.082061 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -615.996963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.996963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.182315 (E_RNA) where: Base-Base interactions energy: -444.336 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.001 local terms energy: -171.845721 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -602.756130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.985219 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.001 local terms energy: -158.396670 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -51.351 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -605.482690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.482690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.650825 (E_RNA) where: Base-Base interactions energy: -444.551 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.041 local terms energy: -161.058148 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -605.773428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943347 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.000 local terms energy: -164.007361 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.287 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -588.751305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.401020 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.245 local terms energy: -158.731747 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.132 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: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -584.002627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.002627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.547203 (E_RNA) where: Base-Base interactions energy: -434.809 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.002 local terms energy: -149.736221 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -49.304 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: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -543.629379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.629379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.285996 (E_RNA) where: Base-Base interactions energy: -401.398 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.011 local terms energy: -142.876639 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -558.288967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.948340 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.003 local terms energy: -146.560335 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -49.789 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: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -501.337174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.337174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125717 (E_RNA) where: Base-Base interactions energy: -385.445 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.208 local terms energy: -116.472638 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -37.358 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -480.636883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.636883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.568151 (E_RNA) where: Base-Base interactions energy: -351.771 where: short stacking energy: -129.896 Base-Backbone interact. energy: 3.998 local terms energy: -137.795774 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -613.127325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.127325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523714 (E_RNA) where: Base-Base interactions energy: -448.257 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.003 local terms energy: -167.810469 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -599.430301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.430301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.583376 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.003 local terms energy: -168.051037 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -51.563 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: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -599.145253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.145253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.201361 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.047 local terms energy: -166.428046 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -592.246691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.246691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.562303 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.575 local terms energy: -161.945646 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -591.536476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.536476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924764 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.004 local terms energy: -159.709787 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.400 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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -576.654725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.654725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781903 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.004 local terms energy: -150.745000 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -563.263870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.263870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.742039 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.176 local terms energy: -149.121640 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -535.068675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.068675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.312191 (E_RNA) where: Base-Base interactions energy: -388.744 where: short stacking energy: -149.480 Base-Backbone interact. energy: 0.528 local terms energy: -147.096290 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -39.505 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -487.579339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.579339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.530309 (E_RNA) where: Base-Base interactions energy: -358.289 where: short stacking energy: -133.442 Base-Backbone interact. energy: -0.029 local terms energy: -132.211352 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 2.951 (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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -489.831235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.831235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.821976 (E_RNA) where: Base-Base interactions energy: -363.935 where: short stacking energy: -139.301 Base-Backbone interact. energy: -1.226 local terms energy: -128.660694 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -604.917908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.917908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.284684 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.001 local terms energy: -165.931148 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -594.651125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791390 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -167.812 Base-Backbone interact. energy: 0.373 local terms energy: -155.204835 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -592.693563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911143 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.157 local terms energy: -159.474500 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -592.698861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.698861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833522 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.006 local terms energy: -161.255107 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.586 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -587.466797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.466797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.951665 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.202 local terms energy: -154.951737 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -572.833312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.300464 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.001 local terms energy: -149.589305 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -575.386057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.487445 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.009 local terms energy: -144.172484 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.200 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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -539.279598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.279598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.914001 (E_RNA) where: Base-Base interactions energy: -403.827 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.107 local terms energy: -135.980392 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -42.314 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -479.775404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.342329 (E_RNA) where: Base-Base interactions energy: -359.060 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.019 local terms energy: -122.263299 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -503.196871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.196871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.070839 (E_RNA) where: Base-Base interactions energy: -381.088 where: short stacking energy: -138.893 Base-Backbone interact. energy: 1.074 local terms energy: -125.057040 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 1.874 (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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.282943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.282943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341833 (E_RNA) where: Base-Base interactions energy: -446.883 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.001 local terms energy: -162.457992 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -599.455415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.550518 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.122 local terms energy: -164.130240 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -51.067 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -594.381822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.381822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614015 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.003 local terms energy: -159.025353 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -589.715240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.762226 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.003 local terms energy: -151.669584 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -48.635 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -583.244448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599905 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.001 local terms energy: -155.109205 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -571.706012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.938630 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.001 local terms energy: -143.004573 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -553.169528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.169528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.631577 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.240 local terms energy: -144.526285 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -574.160376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.160376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368724 (E_RNA) where: Base-Base interactions energy: -421.168 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.002 local terms energy: -153.198613 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.325 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -481.111921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.111921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.721927 (E_RNA) where: Base-Base interactions energy: -355.609 where: short stacking energy: -135.853 Base-Backbone interact. energy: 0.429 local terms energy: -129.541082 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 3.610 (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: 250 Temperature: 1.350000 Total energy: -516.433533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.433533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.107774 (E_RNA) where: Base-Base interactions energy: -377.550 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.170 local terms energy: -139.387320 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -38.132 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: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -602.825749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.269813 (E_RNA) where: Base-Base interactions energy: -442.034 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.123 local terms energy: -161.113606 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -51.672 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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -598.452334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607028 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.000 local terms energy: -161.796335 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -588.484281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.484281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767527 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.000 local terms energy: -152.972736 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -580.265572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444621 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -159.012 Base-Backbone interact. energy: 0.312 local terms energy: -152.601603 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -586.090121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302740 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.005 local terms energy: -163.045748 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -560.642499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107805 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.007 local terms energy: -152.129250 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -49.424 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: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -576.876530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408621 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.000 local terms energy: -154.346419 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -575.519113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.717883 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.002 local terms energy: -157.009109 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -50.252 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -482.184722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.184722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.912765 (E_RNA) where: Base-Base interactions energy: -356.006 where: short stacking energy: -124.331 Base-Backbone interact. energy: 0.525 local terms energy: -127.432257 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -480.334755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.334755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.102447 (E_RNA) where: Base-Base interactions energy: -365.258 where: short stacking energy: -131.182 Base-Backbone interact. energy: 3.418 local terms energy: -123.262220 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -607.364629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.364629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.948603 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.002 local terms energy: -164.844381 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -603.765644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429860 (E_RNA) where: Base-Base interactions energy: -437.154 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.042 local terms energy: -167.234063 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -591.997342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.997342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274436 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.002 local terms energy: -159.310794 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -581.430496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.430496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.839835 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.283 local terms energy: -146.555013 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.932 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -586.989013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.989013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556839 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.325 local terms energy: -160.037690 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -50.334 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -586.448113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.448113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594270 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.001 local terms energy: -149.702651 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -570.271133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698111 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.242 local terms energy: -145.955038 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.609 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: 252 Temperature: 1.250000 Total energy: -556.307169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.768244 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -163.537 Base-Backbone interact. energy: -1.116 local terms energy: -145.659232 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -48.705 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: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -487.838066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.838066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.404450 (E_RNA) where: Base-Base interactions energy: -358.481 where: short stacking energy: -128.790 Base-Backbone interact. energy: 0.272 local terms energy: -132.195660 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -486.255033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057600 (E_RNA) where: Base-Base interactions energy: -353.077 where: short stacking energy: -131.287 Base-Backbone interact. energy: -1.158 local terms energy: -134.821946 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 2.803 (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: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -610.656608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.656608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.791952 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.014 local terms energy: -166.009053 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -606.561677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.890294 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.043 local terms energy: -163.680056 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.711 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -594.632336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.774847 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.002 local terms energy: -156.920147 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -589.413719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.413719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951549 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.001 local terms energy: -164.133642 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -583.242585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507715 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.006 local terms energy: -152.387621 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -574.031588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.031588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420310 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.632 local terms energy: -163.487181 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.725 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -574.066269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336982 (E_RNA) where: Base-Base interactions energy: -430.928 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.282 local terms energy: -143.127486 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -493.347691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.347691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.780564 (E_RNA) where: Base-Base interactions energy: -364.845 where: short stacking energy: -131.728 Base-Backbone interact. energy: 0.204 local terms energy: -129.140094 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -37.297 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -556.088421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.088421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488191 (E_RNA) where: Base-Base interactions energy: -408.373 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.080 local terms energy: -148.035312 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.111 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -487.803803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.803803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.381381 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.970 local terms energy: -124.057002 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -609.391002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.391002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.424901 (E_RNA) where: Base-Base interactions energy: -443.145 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.001 local terms energy: -166.278725 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -599.585411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.585411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.061204 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.005 local terms energy: -164.680768 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -598.874972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.874972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122689 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.005 local terms energy: -161.617898 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -591.648716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114651 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.001 local terms energy: -156.691873 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -586.274840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.488725 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.003 local terms energy: -147.283365 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -46.538 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -570.317098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118280 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.001 local terms energy: -152.519623 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -580.942855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.942855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151677 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.001 local terms energy: -155.458880 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -513.628845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.628845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.115304 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.169 local terms energy: -136.948850 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -550.509482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646233 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.035 local terms energy: -139.128789 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.987 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -483.147583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.147583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.255845 (E_RNA) where: Base-Base interactions energy: -361.834 where: short stacking energy: -135.178 Base-Backbone interact. energy: 0.754 local terms energy: -126.175698 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -609.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.079387 (E_RNA) where: Base-Base interactions energy: -442.806 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.001 local terms energy: -167.271932 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.214 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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -607.727456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.727456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907621 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.003 local terms energy: -165.372146 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -50.959 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -591.928288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315035 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -160.001028 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -593.662745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.662745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085823 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.002 local terms energy: -157.988741 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -573.758515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.920913 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.029 local terms energy: -140.531929 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.923 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: 255 Temperature: 1.150000 Total energy: -573.204236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.204236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.364340 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.006 local terms energy: -153.144969 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.013 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: 255 Temperature: 1.200000 Total energy: -578.644678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042202 (E_RNA) where: Base-Base interactions energy: -431.897 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.000 local terms energy: -147.144625 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -554.841448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.841448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371552 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.033 local terms energy: -139.294507 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.660 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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -497.525069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.525069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.312805 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -131.957 Base-Backbone interact. energy: -0.021 local terms energy: -141.803804 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -493.366212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.366212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.941416 (E_RNA) where: Base-Base interactions energy: -378.613 where: short stacking energy: -136.405 Base-Backbone interact. energy: 1.451 local terms energy: -120.779679 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 4.575 (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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -609.372527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.372527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.533946 (E_RNA) where: Base-Base interactions energy: -450.850 where: short stacking energy: -176.798 Base-Backbone interact. energy: -0.006 local terms energy: -158.677350 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -604.177385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386903 (E_RNA) where: Base-Base interactions energy: -438.487 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.007 local terms energy: -165.892350 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -52.458 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -591.225589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.508822 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.012 local terms energy: -154.404433 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.122 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -591.490549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.490549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642877 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -171.011 Base-Backbone interact. energy: 0.153 local terms energy: -150.877012 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -578.646966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.646966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864548 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.003 local terms energy: -153.086858 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -580.616693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.616693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807353 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.004 local terms energy: -163.487704 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.811 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: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -573.980436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.980436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.440706 (E_RNA) where: Base-Base interactions energy: -423.374 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.041 local terms energy: -151.025318 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.265634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.265634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.083560 (E_RNA) where: Base-Base interactions energy: -410.265 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.001 local terms energy: -146.817842 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -478.503839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.503839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.372859 (E_RNA) where: Base-Base interactions energy: -351.710 where: short stacking energy: -129.580 Base-Backbone interact. energy: 0.470 local terms energy: -129.132501 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -495.600840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.600840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.491209 (E_RNA) where: Base-Base interactions energy: -367.696 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.119 local terms energy: -128.675937 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -607.894630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.894630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.291417 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.042 local terms energy: -168.138313 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -606.821565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162992 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.000 local terms energy: -160.940155 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -599.628969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893989 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.241 local terms energy: -167.715076 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -591.634092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.836375 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.001 local terms energy: -159.036578 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -578.178662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.611101 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.001 local terms energy: -155.084361 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -580.857794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672223 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.002 local terms energy: -156.536704 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -47.890 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: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -563.355482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606365 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.002 local terms energy: -146.255429 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -561.871980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.871980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.114587 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.001 local terms energy: -149.267333 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -481.749175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.749175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.340181 (E_RNA) where: Base-Base interactions energy: -360.139 where: short stacking energy: -129.874 Base-Backbone interact. energy: -0.084 local terms energy: -122.116269 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -504.477879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.477879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842620 (E_RNA) where: Base-Base interactions energy: -379.131 where: short stacking energy: -135.716 Base-Backbone interact. energy: 0.718 local terms energy: -126.429885 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -38.507 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -610.813245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.813245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203962 (E_RNA) where: Base-Base interactions energy: -444.513 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.156 local terms energy: -166.534943 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -615.015612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.015612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.164046 (E_RNA) where: Base-Base interactions energy: -453.955 where: short stacking energy: -174.559 Base-Backbone interact. energy: -0.156 local terms energy: -161.053103 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.298 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -594.877758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.877758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.460198 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.004 local terms energy: -159.660621 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -590.658046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.658046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.773847 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.003 local terms energy: -156.512994 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -601.698199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.698199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.064842 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.001 local terms energy: -166.007178 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -49.214 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: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -581.138777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.138777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.382745 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -176.688 Base-Backbone interact. energy: -0.004 local terms energy: -138.957376 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.760 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -576.242329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.242329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.535630 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.011 local terms energy: -149.243402 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.544 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: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -551.697025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.697025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631812 (E_RNA) where: Base-Base interactions energy: -410.451 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.003 local terms energy: -143.565779 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -512.715392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.715392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.609108 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.159 local terms energy: -127.654862 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -468.705475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.705475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.387776 (E_RNA) where: Base-Base interactions energy: -356.606 where: short stacking energy: -127.389 Base-Backbone interact. energy: -0.554 local terms energy: -113.227385 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -616.616284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.616284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.648468 (E_RNA) where: Base-Base interactions energy: -448.495 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.001 local terms energy: -168.962855 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -601.161490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586743 (E_RNA) where: Base-Base interactions energy: -438.424 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.000 local terms energy: -163.266156 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -606.980984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.144862 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.000 local terms energy: -165.602308 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -595.421210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.714627 (E_RNA) where: Base-Base interactions energy: -423.544 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.000 local terms energy: -172.170235 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.403 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -581.909654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211887 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.575 local terms energy: -149.736921 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -577.965568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167087 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.000 local terms energy: -145.370113 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -48.926 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -564.116509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.116509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492086 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.167 local terms energy: -142.331272 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -548.782658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.392218 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.004 local terms energy: -131.095052 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -501.828800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.828800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.190129 (E_RNA) where: Base-Base interactions energy: -372.276 where: short stacking energy: -139.679 Base-Backbone interact. energy: -0.736 local terms energy: -129.177400 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -477.111993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.111993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.695243 (E_RNA) where: Base-Base interactions energy: -361.055 where: short stacking energy: -135.893 Base-Backbone interact. energy: -0.546 local terms energy: -120.094289 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 4.583 (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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -612.031370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.031370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.307710 (E_RNA) where: Base-Base interactions energy: -449.550 where: short stacking energy: -176.328 Base-Backbone interact. energy: -0.043 local terms energy: -162.714448 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -603.736047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.736047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.093529 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.169 local terms energy: -165.820256 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -605.048607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340441 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.016 local terms energy: -163.864463 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -595.329418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699755 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.013 local terms energy: -149.714933 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -581.562422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150463 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.041 local terms energy: -151.381412 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -568.696830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879005 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.280 local terms energy: -141.059938 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -566.229081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.229081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289201 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.006 local terms energy: -146.485605 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.002 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -559.420453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.420453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555513 (E_RNA) where: Base-Base interactions energy: -414.004 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.024 local terms energy: -145.528282 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -48.808 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -480.711714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.711714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.594999 (E_RNA) where: Base-Base interactions energy: -355.947 where: short stacking energy: -129.818 Base-Backbone interact. energy: -0.875 local terms energy: -124.773539 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -38.183 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -470.013645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.013645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.032814 (E_RNA) where: Base-Base interactions energy: -341.112 where: short stacking energy: -128.494 Base-Backbone interact. energy: 1.558 local terms energy: -138.479433 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -615.680224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.680224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.914584 (E_RNA) where: Base-Base interactions energy: -446.652 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.004 local terms energy: -169.259104 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -615.090545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.090545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.526925 (E_RNA) where: Base-Base interactions energy: -448.903 where: short stacking energy: -178.278 Base-Backbone interact. energy: -0.001 local terms energy: -166.623245 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -589.738984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954599 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.150 local terms energy: -153.190548 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -22.754 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: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -593.764215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.764215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061906 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.003 local terms energy: -165.066134 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.162 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -592.665189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.665189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770309 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.001 local terms energy: -163.976662 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -50.787 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -569.244528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.244528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582312 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.416 local terms energy: -150.808980 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -570.322313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.322313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588989 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.044 local terms energy: -149.916798 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.372 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -567.674446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.674446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230709 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.001 local terms energy: -139.496136 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.979 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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -512.555431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.555431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.188588 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -135.021 Base-Backbone interact. energy: 3.603 local terms energy: -130.889363 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -463.581535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.581535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.843519 (E_RNA) where: Base-Base interactions energy: -347.612 where: short stacking energy: -130.777 Base-Backbone interact. energy: 1.422 local terms energy: -127.652977 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 10.262 (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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -611.035388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.035388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.158402 (E_RNA) where: Base-Base interactions energy: -447.679 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.001 local terms energy: -163.478783 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -51.194 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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -606.356216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.356216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797614 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.001 local terms energy: -165.209960 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -593.676388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.676388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.907169 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.000 local terms energy: -156.586924 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -47.937 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -590.072021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.072021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379239 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.001 local terms energy: -156.148000 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -585.709978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.801992 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.000 local terms energy: -157.041770 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.934 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -570.422341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.809185 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -158.598 Base-Backbone interact. energy: 0.525 local terms energy: -147.297312 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -47.633 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: 262 Temperature: 1.200000 Total energy: -568.078593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.078593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.465945 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -160.489 Base-Backbone interact. energy: 0.005 local terms energy: -144.111850 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -564.074799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.482196 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.000 local terms energy: -149.388675 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.826 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -489.882303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.882303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.508264 (E_RNA) where: Base-Base interactions energy: -360.782 where: short stacking energy: -139.210 Base-Backbone interact. energy: -0.487 local terms energy: -136.239269 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 7.626 (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: 262 Temperature: 1.350000 Total energy: -502.703434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.703434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.849092 (E_RNA) where: Base-Base interactions energy: -382.523 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.579 local terms energy: -122.746725 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 3.146 (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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -614.211586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.211586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.414735 (E_RNA) where: Base-Base interactions energy: -448.907 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.003 local terms energy: -165.505473 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.187 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -598.756661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.756661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.840194 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.308 local terms energy: -161.200314 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -605.476857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664455 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.001 local terms energy: -163.880362 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -590.223545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585607 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -161.062922 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -582.341663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.887765 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.000 local terms energy: -150.900605 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.801 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: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -573.367516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.367516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914622 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.013 local terms energy: -145.439729 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -564.063218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248525 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.002 local terms energy: -139.217269 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -569.977570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.977570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950863 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.009 local terms energy: -158.252843 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -483.494838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.494838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673495 (E_RNA) where: Base-Base interactions energy: -354.410 where: short stacking energy: -130.958 Base-Backbone interact. energy: 6.584 local terms energy: -142.847643 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -496.401711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.401711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.446284 (E_RNA) where: Base-Base interactions energy: -367.069 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.860 local terms energy: -131.517161 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -613.831291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.831291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.922265 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.001 local terms energy: -167.911073 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -615.434146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.434146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.472507 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.004 local terms energy: -170.058762 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -52.055 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -596.697019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.697019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.862509 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.003 local terms energy: -161.762552 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -588.914699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.021205 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.002 local terms energy: -155.540116 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -51.101 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: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -589.788816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237511 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.589 local terms energy: -157.676547 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -586.205206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.205206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641889 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.007 local terms energy: -153.138862 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -567.207955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.207955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.915945 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.002 local terms energy: -152.698176 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -48.619 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -561.284158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.284158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815393 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.001 local terms energy: -140.041186 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -492.397004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.397004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.799331 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -136.163 Base-Backbone interact. energy: 1.969 local terms energy: -138.867492 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -474.280063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.280063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144066 (E_RNA) where: Base-Base interactions energy: -348.162 where: short stacking energy: -131.409 Base-Backbone interact. energy: 0.164 local terms energy: -129.146102 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -613.940059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.940059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.065892 (E_RNA) where: Base-Base interactions energy: -445.707 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.001 local terms energy: -169.582108 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -606.676099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.676099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.925286 (E_RNA) where: Base-Base interactions energy: -447.146 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.211 local terms energy: -159.568475 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -50.238 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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -594.864185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.864185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978171 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.006 local terms energy: -154.319825 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -583.928428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096951 (E_RNA) where: Base-Base interactions energy: -437.464 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.001 local terms energy: -147.147533 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -581.262968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429872 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.002 local terms energy: -151.033088 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -582.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.378980 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.001 local terms energy: -160.885188 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -571.623311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.623311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.753966 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.254 local terms energy: -146.783264 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -47.885 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -488.449392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.449392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.085755 (E_RNA) where: Base-Base interactions energy: -362.751 where: short stacking energy: -127.531 Base-Backbone interact. energy: 0.038 local terms energy: -133.372787 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -544.692755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.163200 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -150.807 Base-Backbone interact. energy: -0.599 local terms energy: -143.317985 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -49.398 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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -477.786625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.786625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.387430 (E_RNA) where: Base-Base interactions energy: -366.693 where: short stacking energy: -135.235 Base-Backbone interact. energy: -0.063 local terms energy: -117.631817 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 6.601 (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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -615.660816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.660816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.733443 (E_RNA) where: Base-Base interactions energy: -447.658 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.003 local terms energy: -169.367151 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -610.319122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.462771 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.002 local terms energy: -171.430293 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -592.495630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.495630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787005 (E_RNA) where: Base-Base interactions energy: -440.526 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.047 local terms energy: -152.213939 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -579.693573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.885441 (E_RNA) where: Base-Base interactions energy: -424.027 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -155.857419 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -576.074762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.074762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.385192 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.503 local terms energy: -159.918434 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -579.382362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582143 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.002 local terms energy: -152.175521 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -574.155004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.471086 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.589 local terms energy: -147.805627 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -489.502765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.502765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.037495 (E_RNA) where: Base-Base interactions energy: -352.797 where: short stacking energy: -129.923 Base-Backbone interact. energy: 1.489 local terms energy: -145.729498 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 7.535 (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: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -551.446664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416761 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.001 local terms energy: -130.601611 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -503.160982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.160982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.744478 (E_RNA) where: Base-Base interactions energy: -384.899 where: short stacking energy: -144.859 Base-Backbone interact. energy: 2.480 local terms energy: -121.325698 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -609.027780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.027780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.131995 (E_RNA) where: Base-Base interactions energy: -447.334 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.041 local terms energy: -164.240247 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -613.629339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.629339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.752403 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.003 local terms energy: -168.291960 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -52.048 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: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -603.200592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.200592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.413960 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.001 local terms energy: -158.618340 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -585.607514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.607514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.835783 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.021 local terms energy: -149.306157 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -50.434 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -583.615521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.615521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760474 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.002 local terms energy: -161.866142 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.557 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -565.660295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.660295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.024592 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.006 local terms energy: -145.787388 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -47.549 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: 267 Temperature: 1.200000 Total energy: -570.232713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.465927 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.124 local terms energy: -151.797937 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -561.025303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.235556 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.007 local terms energy: -147.136586 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -480.573786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.573786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.038613 (E_RNA) where: Base-Base interactions energy: -361.585 where: short stacking energy: -132.260 Base-Backbone interact. energy: 5.932 local terms energy: -134.386111 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 9.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -480.146947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.146947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.209414 (E_RNA) where: Base-Base interactions energy: -364.731 where: short stacking energy: -130.216 Base-Backbone interact. energy: -0.936 local terms energy: -117.542618 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -606.214148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.214148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.287153 (E_RNA) where: Base-Base interactions energy: -438.014 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.005 local terms energy: -168.268098 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -605.349766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.593827 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.001 local terms energy: -168.253154 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -593.393438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.393438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617382 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.001 local terms energy: -149.375016 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.106 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -585.030767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.030767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.161999 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.005 local terms energy: -149.735461 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -593.343192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.343192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.937998 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.006 local terms energy: -164.391502 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -585.923225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310845 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.160 local terms energy: -158.451130 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.403 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -572.299727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.299727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627976 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.002 local terms energy: -147.510765 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -48.848 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -554.295562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448946 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.002 local terms energy: -129.167281 where: bonds (distance) C4'-P energy: -6.421 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -473.411424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.411424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253797 (E_RNA) where: Base-Base interactions energy: -350.889 where: short stacking energy: -126.256 Base-Backbone interact. energy: -0.232 local terms energy: -130.133020 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -495.089538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.089538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.847451 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.298 local terms energy: -120.248458 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -608.252976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.252976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.265506 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.006 local terms energy: -174.387688 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -607.424890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.664425 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -177.158 Base-Backbone interact. energy: -0.003 local terms energy: -161.873997 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -603.659494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.659494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.978712 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.001 local terms energy: -163.077180 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.011 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -590.443145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464338 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.158 local terms energy: -152.605630 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -51.233 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -567.343631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.983545 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.005 local terms energy: -148.946538 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -586.120833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.120833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.403813 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.044 local terms energy: -155.918448 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -48.227 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -583.322785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.322785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775087 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -160.078550 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.757 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: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -559.084523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.084523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.405795 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -136.735065 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.449 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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -478.257982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.257982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.170948 (E_RNA) where: Base-Base interactions energy: -357.724 where: short stacking energy: -134.545 Base-Backbone interact. energy: 1.354 local terms energy: -131.801376 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -498.963691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.963691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.460970 (E_RNA) where: Base-Base interactions energy: -366.897 where: short stacking energy: -140.211 Base-Backbone interact. energy: -0.189 local terms energy: -133.374478 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.963472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.963472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.205737 (E_RNA) where: Base-Base interactions energy: -447.058 where: short stacking energy: -174.605 Base-Backbone interact. energy: -0.042 local terms energy: -164.105351 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -605.769948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.769948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971209 (E_RNA) where: Base-Base interactions energy: -445.127 where: short stacking energy: -175.057 Base-Backbone interact. energy: -0.001 local terms energy: -161.119465 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -602.255230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.255230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.313179 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.002 local terms energy: -158.072992 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -596.342991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.513938 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.005 local terms energy: -162.747840 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -593.963612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104905 (E_RNA) where: Base-Base interactions energy: -440.558 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.002 local terms energy: -153.544976 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -585.679753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993252 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -164.643 Base-Backbone interact. energy: 0.065 local terms energy: -152.783140 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -569.252911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.252911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458001 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.002 local terms energy: -145.835155 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -554.201095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.047869 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.002 local terms energy: -144.919704 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -507.315675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.315675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303244 (E_RNA) where: Base-Base interactions energy: -379.529 where: short stacking energy: -143.378 Base-Backbone interact. energy: 3.237 local terms energy: -135.011367 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -489.996057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.996057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.358592 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -143.338 Base-Backbone interact. energy: 1.311 local terms energy: -120.265329 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -610.896752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.896752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.977588 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.004 local terms energy: -169.136513 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -601.128332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.128332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364973 (E_RNA) where: Base-Base interactions energy: -448.548 where: short stacking energy: -175.583 Base-Backbone interact. energy: -0.014 local terms energy: -152.802713 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -591.684591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843860 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.001 local terms energy: -150.396532 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -595.453296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.596201 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.001 local terms energy: -159.154390 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.930 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -581.364981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.543872 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.170 local terms energy: -147.225317 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.962 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -580.088007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.088007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468761 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.000 local terms energy: -154.836517 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -569.503318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.560166 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.005 local terms energy: -155.674401 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -560.990741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.990741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315244 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.002 local terms energy: -140.520809 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -47.787 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -474.694909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.694909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.140318 (E_RNA) where: Base-Base interactions energy: -367.028 where: short stacking energy: -136.306 Base-Backbone interact. energy: 0.255 local terms energy: -110.366961 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -476.978403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.978403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.950117 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.024 local terms energy: -121.970504 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -609.427420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.427420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.483910 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.007 local terms energy: -168.502440 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -610.852104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.159120 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.003 local terms energy: -171.634974 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -593.608573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.608573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040795 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.006 local terms energy: -166.842310 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -585.923421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114902 (E_RNA) where: Base-Base interactions energy: -438.076 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.001 local terms energy: -148.037751 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -45.975 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -579.226191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.226191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743741 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.011 local terms energy: -153.033685 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -577.318447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.546241 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -149.904757 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -49.224 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -589.395799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.395799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.805925 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.052 local terms energy: -155.507120 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -50.735 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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -561.350850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844831 (E_RNA) where: Base-Base interactions energy: -411.994 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.002 local terms energy: -149.848870 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -50.038 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: 272 Temperature: 1.300000 Total energy: -478.244008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.244008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.428069 (E_RNA) where: Base-Base interactions energy: -352.160 where: short stacking energy: -132.373 Base-Backbone interact. energy: 0.999 local terms energy: -134.266747 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 7.184 (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: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -498.253876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.253876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.742742 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -139.103 Base-Backbone interact. energy: 0.258 local terms energy: -115.406943 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -602.845919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.845919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102278 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.001 local terms energy: -169.664245 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.037 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -605.413065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.791021 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.001 local terms energy: -172.450554 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -50.227 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -594.050316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.251513 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.001 local terms energy: -157.336950 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -47.050 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.273992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744313 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.321 local terms energy: -162.111862 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -591.168032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.300072 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.132 local terms energy: -152.232051 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -51.088 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -579.280356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843213 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.003 local terms energy: -152.980179 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.541 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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -579.077274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.077274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.200947 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.001 local terms energy: -154.916708 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.394 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -559.360541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.800704 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.001 local terms energy: -149.883717 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -469.848212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.848212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.887198 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.003 local terms energy: -116.911069 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 8.039 (S_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: -469.112868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.112868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.084222 (E_RNA) where: Base-Base interactions energy: -344.007 where: short stacking energy: -130.210 Base-Backbone interact. energy: -1.105 local terms energy: -126.972314 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -611.757041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.757041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.845603 (E_RNA) where: Base-Base interactions energy: -445.237 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.001 local terms energy: -166.607797 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -598.153465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.153465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.345890 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.007 local terms energy: -160.580972 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.739 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -593.082003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.082003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517315 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.001 local terms energy: -157.576100 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -591.812927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.812927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171951 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.002 local terms energy: -156.430481 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -584.041317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.041317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.603198 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.001 local terms energy: -161.753407 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -583.432653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.432653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.551898 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.001 local terms energy: -158.580269 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.969 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: 274 Temperature: 1.200000 Total energy: -576.019342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159456 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.000 local terms energy: -144.997862 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -560.169149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.169149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.705917 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.001 local terms energy: -141.838124 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -488.637127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.637127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.188378 (E_RNA) where: Base-Base interactions energy: -359.473 where: short stacking energy: -142.610 Base-Backbone interact. energy: 3.159 local terms energy: -138.874417 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -476.588333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.588333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.314601 (E_RNA) where: Base-Base interactions energy: -357.119 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.171 local terms energy: -121.024903 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -614.494468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.494468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.751504 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.005 local terms energy: -174.817360 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -606.378052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.469111 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.001 local terms energy: -168.134394 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.533 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: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -592.030500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.030500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168984 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.002 local terms energy: -150.802413 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -581.569116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943625 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.000 local terms energy: -153.213361 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -52.178 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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -586.517169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.517169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.852986 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.123 local terms energy: -163.003684 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -569.417407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.748455 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.008 local terms energy: -150.111315 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.287 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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -563.160604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710468 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.001 local terms energy: -139.272462 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -46.728 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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -562.901081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.901081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.054535 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.005 local terms energy: -142.224895 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -485.069057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.069057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.413637 (E_RNA) where: Base-Base interactions energy: -356.809 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.505 local terms energy: -138.099449 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 10.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -487.793905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.793905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.754905 (E_RNA) where: Base-Base interactions energy: -352.370 where: short stacking energy: -128.993 Base-Backbone interact. energy: 1.254 local terms energy: -137.638943 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.961 (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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -610.071525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.071525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.247700 (E_RNA) where: Base-Base interactions energy: -445.427 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.002 local terms energy: -164.818906 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.949 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -602.996348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.996348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262285 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -173.285 Base-Backbone interact. energy: -0.000 local terms energy: -160.678638 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -577.627491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.627491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263349 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.007 local terms energy: -144.052421 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -593.678879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.199489 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.002 local terms energy: -160.145039 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.549913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.549913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.911815 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.241 local terms energy: -157.784594 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.090 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: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -571.718238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364229 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.024 local terms energy: -149.954679 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -49.615 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -576.578314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840314 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.018 local terms energy: -146.941264 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -557.636787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.636787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.872502 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.009 local terms energy: -146.020505 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -47.821 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: 276 Temperature: 1.300000 Total energy: -478.813604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.813604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.001779 (E_RNA) where: Base-Base interactions energy: -357.821 where: short stacking energy: -135.037 Base-Backbone interact. energy: 0.780 local terms energy: -126.858644 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -474.921148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.921148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.598972 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.008 local terms energy: -109.737902 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -614.946851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.946851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.065330 (E_RNA) where: Base-Base interactions energy: -444.586 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.588 local terms energy: -169.890527 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.320 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -592.361060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.599323 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.001 local terms energy: -154.573184 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -601.315491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.315491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515320 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.156 local terms energy: -160.309145 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -49.310 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -593.557523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.557523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744225 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.007 local terms energy: -161.947055 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.881 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -587.945882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166271 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.001 local terms energy: -155.721018 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.152 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -576.659515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090601 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.006 local terms energy: -149.884826 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -570.114564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.114564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430904 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.042 local terms energy: -134.554484 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -569.016451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.485494 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.004 local terms energy: -144.691753 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.781 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -483.453530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.453530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.788380 (E_RNA) where: Base-Base interactions energy: -370.968 where: short stacking energy: -130.239 Base-Backbone interact. energy: 1.073 local terms energy: -114.691394 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -503.213592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.213592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.639549 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.537 local terms energy: -132.363987 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 10.426 (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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -612.257121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.317127 (E_RNA) where: Base-Base interactions energy: -448.321 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.012 local terms energy: -163.984390 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -594.016472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234547 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -165.681 Base-Backbone interact. energy: 0.168 local terms energy: -155.476934 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -611.176582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.176582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227140 (E_RNA) where: Base-Base interactions energy: -444.726 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.157 local terms energy: -166.344457 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -594.866064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.020005 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.001 local terms energy: -162.335404 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -587.877540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.877540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112159 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.003 local terms energy: -156.441679 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -569.370434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.653197 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -144.250647 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -45.414 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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -573.019030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344554 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.004 local terms energy: -146.883450 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -50.502 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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -561.210537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.210537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.554495 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.001 local terms energy: -147.347254 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -491.639427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.639427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.216320 (E_RNA) where: Base-Base interactions energy: -365.311 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.050 local terms energy: -134.855644 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -499.628138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.628138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605439 (E_RNA) where: Base-Base interactions energy: -372.955 where: short stacking energy: -133.191 Base-Backbone interact. energy: 1.333 local terms energy: -128.983249 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -36.654 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: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -618.243495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.243495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.343031 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.000 local terms energy: -171.951719 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -612.528060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.528060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.812278 (E_RNA) where: Base-Base interactions energy: -446.970 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.001 local terms energy: -165.841033 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -592.988223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.988223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064637 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.002 local terms energy: -160.084008 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -591.735828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.735828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073809 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.012 local terms energy: -161.518005 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -581.327735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.327735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.527073 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.002 local terms energy: -161.679124 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -586.534126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.534126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731696 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.000 local terms energy: -150.619014 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.367 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -566.100029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.100029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348448 (E_RNA) where: Base-Base interactions energy: -409.234 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.001 local terms energy: -157.113617 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -47.138 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: 279 Temperature: 1.250000 Total energy: -570.663895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.663895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.870126 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.002 local terms energy: -152.636423 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -503.118659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.118659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.604892 (E_RNA) where: Base-Base interactions energy: -365.728 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.005 local terms energy: -145.872336 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -43.156 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -479.850444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.850444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891180 (E_RNA) where: Base-Base interactions energy: -357.175 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.434 local terms energy: -126.282828 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -611.012411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.012411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.200650 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.001 local terms energy: -166.978043 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -600.956512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.956512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962321 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.006 local terms energy: -157.459357 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -602.672513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.672513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.785141 (E_RNA) where: Base-Base interactions energy: -444.389 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.002 local terms energy: -158.394264 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -52.072 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -584.016761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.016761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.764346 (E_RNA) where: Base-Base interactions energy: -432.417 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.470 local terms energy: -151.877518 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -50.799 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: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -591.072516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.511393 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.043 local terms energy: -154.880721 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -52.809 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -574.111608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.111608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.515636 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.577 local terms energy: -149.064821 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.963 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -580.674334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000104 (E_RNA) where: Base-Base interactions energy: -426.221 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.122 local terms energy: -154.657232 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.158 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -556.779454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.779454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.267983 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.174 local terms energy: -131.747119 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -500.201519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.201519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.094900 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -141.288 Base-Backbone interact. energy: -0.712 local terms energy: -134.044632 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 12.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -479.286151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.286151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.345007 (E_RNA) where: Base-Base interactions energy: -354.518 where: short stacking energy: -131.236 Base-Backbone interact. energy: -0.631 local terms energy: -127.196111 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 3.059 (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: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -610.932389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.932389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.080533 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.021 local terms energy: -167.685595 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.435 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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -596.202311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.395604 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -164.388 Base-Backbone interact. energy: 1.825 local terms energy: -157.916905 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -602.870025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.198982 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.412 local terms energy: -168.439555 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -50.419 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -599.320820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.573646 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.008 local terms energy: -169.394598 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -580.538096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.538096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.648150 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.216 local terms energy: -161.707136 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -584.365042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.365042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.691025 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.157 local terms energy: -160.218208 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -567.632101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.632101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074142 (E_RNA) where: Base-Base interactions energy: -415.516 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.259 local terms energy: -152.298999 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -567.662680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.792135 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.009 local terms energy: -146.183761 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -511.689730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.689730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.490550 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.312 local terms energy: -141.875954 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -481.521433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.521433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.408185 (E_RNA) where: Base-Base interactions energy: -364.826 where: short stacking energy: -137.012 Base-Backbone interact. energy: 1.413 local terms energy: -118.994242 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -37.137 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -607.080861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.080861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.293840 (E_RNA) where: Base-Base interactions energy: -446.606 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.001 local terms energy: -160.687080 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -600.145357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.275966 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.003 local terms energy: -158.622739 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -597.851724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072552 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.003 local terms energy: -155.299417 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -599.484178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.484178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812940 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.004 local terms energy: -165.468567 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -585.014470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.014470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179384 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.009 local terms energy: -156.478095 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -579.381655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.381655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580264 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.003 local terms energy: -151.614645 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -51.026 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -565.125593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.125593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.245653 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -156.959 Base-Backbone interact. energy: 1.148 local terms energy: -151.514275 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -562.103466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.103466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.653607 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.001 local terms energy: -149.836934 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -51.694 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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -504.569437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.569437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.001116 (E_RNA) where: Base-Base interactions energy: -366.463 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.025 local terms energy: -145.513381 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 7.432 (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: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -493.148761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.148761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.928231 (E_RNA) where: Base-Base interactions energy: -360.799 where: short stacking energy: -122.858 Base-Backbone interact. energy: 2.522 local terms energy: -135.651173 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -38.463 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: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -611.693079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.693079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.847317 (E_RNA) where: Base-Base interactions energy: -444.842 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.001 local terms energy: -167.004812 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -53.070 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -605.198163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280141 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.001 local terms energy: -163.763358 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -593.254668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348235 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.240 local terms energy: -155.126947 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -49.422 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: 283 Temperature: 1.050000 Total energy: -594.362303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680820 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -168.034 Base-Backbone interact. energy: 0.162 local terms energy: -155.754586 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -596.832698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.832698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.294815 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.001 local terms energy: -160.435112 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -575.956189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.956189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485219 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.301 local terms energy: -157.799359 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -585.096291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.096291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237982 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.000 local terms energy: -152.459255 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.708 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -565.367533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.724148 (E_RNA) where: Base-Base interactions energy: -419.215 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.122 local terms energy: -146.386766 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.147 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -524.501504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.501504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.552565 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.003 local terms energy: -138.871716 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -487.930285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.930285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.518262 (E_RNA) where: Base-Base interactions energy: -351.375 where: short stacking energy: -124.250 Base-Backbone interact. energy: 2.576 local terms energy: -141.719660 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -611.391613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.391613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.538180 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.004 local terms energy: -167.650735 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.610 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -604.242109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.242109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.517647 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.049 local terms energy: -167.166957 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -595.570577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833098 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.002 local terms energy: -162.657618 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -587.837795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933615 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.001 local terms energy: -147.601229 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -588.159938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547159 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.002 local terms energy: -155.087669 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -582.844211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.270476 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.009 local terms energy: -146.329978 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -572.895580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.434574 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.241 local terms energy: -148.033147 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -560.086661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935284 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.002 local terms energy: -144.709826 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -485.383415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.383415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.747856 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -135.198 Base-Backbone interact. energy: 1.119 local terms energy: -123.074404 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -505.248922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.248922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.554596 (E_RNA) where: Base-Base interactions energy: -370.241 where: short stacking energy: -140.883 Base-Backbone interact. energy: 3.911 local terms energy: -152.496314 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 13.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -611.277590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.277590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.277590 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.002 local terms energy: -166.190630 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.942 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -614.756063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.756063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.865423 (E_RNA) where: Base-Base interactions energy: -449.205 where: short stacking energy: -174.842 Base-Backbone interact. energy: -0.002 local terms energy: -165.659027 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.281 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -595.553821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822919 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.004 local terms energy: -162.191875 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -594.564162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.564162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.766956 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.001 local terms energy: -159.401266 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -586.180685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.716404 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.006 local terms energy: -147.011882 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -576.263765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.263765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.672942 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.002 local terms energy: -153.336682 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -573.894914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.177440 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.292 local terms energy: -157.888858 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.078 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: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -553.460271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.460271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.756253 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.078 local terms energy: -154.177516 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -507.819084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.819084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.687777 (E_RNA) where: Base-Base interactions energy: -370.709 where: short stacking energy: -137.282 Base-Backbone interact. energy: 1.543 local terms energy: -139.521700 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -505.524014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.524014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.712532 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.013 local terms energy: -140.206070 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -613.036868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.036868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.524559 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.004 local terms energy: -168.479549 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.393762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.393762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680822 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.148 local terms energy: -162.673363 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.539 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -593.992550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.992550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.156542 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.006 local terms energy: -161.725505 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -598.103571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.377981 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -176.359 Base-Backbone interact. energy: -0.001 local terms energy: -161.610316 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -50.210 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -581.232362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701407 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.001 local terms energy: -163.465443 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -50.637 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -578.007300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678637 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.238 local terms energy: -158.236486 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.218 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: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -579.688254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.929271 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.003 local terms energy: -155.207927 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -556.610185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.924720 (E_RNA) where: Base-Base interactions energy: -413.238 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.002 local terms energy: -143.798128 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -509.925386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.925386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.022755 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -143.730 Base-Backbone interact. energy: 2.674 local terms energy: -139.488785 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -492.887854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.887854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.106273 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -138.853 Base-Backbone interact. energy: 2.145 local terms energy: -120.710847 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -610.518361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.518361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886816 (E_RNA) where: Base-Base interactions energy: -448.272 where: short stacking energy: -176.421 Base-Backbone interact. energy: -0.003 local terms energy: -162.612126 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -610.335883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.562272 (E_RNA) where: Base-Base interactions energy: -440.973 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.000 local terms energy: -169.589290 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -54.054 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -591.535133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.763424 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.071 local terms energy: -158.754363 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -591.440730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.623401 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.001 local terms energy: -153.122644 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.651 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: 287 Temperature: 1.100000 Total energy: -581.140197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.140197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.271982 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.001 local terms energy: -148.596976 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -50.944 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -588.817302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973502 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.122 local terms energy: -150.984587 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -584.008657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.008657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.370224 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.124 local terms energy: -159.081471 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.362 (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: 287 Temperature: 1.250000 Total energy: -556.051980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.051980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342060 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.003 local terms energy: -132.982654 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -501.253602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.250020 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.049 local terms energy: -136.516786 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -498.520510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.520510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.255643 (E_RNA) where: Base-Base interactions energy: -362.440 where: short stacking energy: -133.425 Base-Backbone interact. energy: 5.496 local terms energy: -142.311580 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -40.723 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: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -613.681596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.681596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.836917 (E_RNA) where: Base-Base interactions energy: -453.756 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.002 local terms energy: -160.078995 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -608.496579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.496579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.705932 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -180.360 Base-Backbone interact. energy: -0.006 local terms energy: -162.926893 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.575 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: 288 Temperature: 1.000000 Total energy: -592.012722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.361765 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.005 local terms energy: -154.692079 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -585.473622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941144 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.008 local terms energy: -152.272527 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -590.720507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.783526 (E_RNA) where: Base-Base interactions energy: -443.963 where: short stacking energy: -174.121 Base-Backbone interact. energy: -0.240 local terms energy: -146.580887 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -578.401352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664607 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.254 local terms energy: -143.624925 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -580.743674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542456 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.002 local terms energy: -152.613292 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -567.187388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363492 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.004 local terms energy: -137.170284 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -518.934285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.934285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.996569 (E_RNA) where: Base-Base interactions energy: -389.760 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.091 local terms energy: -137.145468 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 8.062 (S_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: 288 Temperature: 1.350000 Total energy: -489.440224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.440224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.002233 (E_RNA) where: Base-Base interactions energy: -358.590 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.067 local terms energy: -133.345405 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 2.562 (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: 289 Temperature: 0.900000 Total energy: -608.344149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.344149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.641483 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.001 local terms energy: -165.010526 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.425 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: 289 Temperature: 0.950000 Total energy: -600.952524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.952524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344011 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -177.860 Base-Backbone interact. energy: -0.000 local terms energy: -157.880114 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -609.310756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.310756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.472357 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -176.892 Base-Backbone interact. energy: -0.033 local terms energy: -164.717951 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -585.047987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.047987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499478 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.002 local terms energy: -157.959656 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.626 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -592.672754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.672754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846295 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.003 local terms energy: -157.594004 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -578.818932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.983352 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.001 local terms energy: -153.056747 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -571.503391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.503391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852356 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.001 local terms energy: -146.310426 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -562.631449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.631449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167207 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.004 local terms energy: -138.313707 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -509.342972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.342972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.483095 (E_RNA) where: Base-Base interactions energy: -391.016 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.010 local terms energy: -124.832142 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -479.448265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.448265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.298687 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -128.614 Base-Backbone interact. energy: -0.213 local terms energy: -130.668802 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -613.239464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.239464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.441845 (E_RNA) where: Base-Base interactions energy: -448.620 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.001 local terms energy: -164.821406 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -602.237943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.237943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.513261 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.003 local terms energy: -162.748626 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.611 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -592.116390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279232 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.001 local terms energy: -155.818343 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.458 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -588.893364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046435 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.001 local terms energy: -159.565871 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -579.880693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009888 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.241 local terms energy: -157.864796 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.326 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -586.332878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.610285 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.008 local terms energy: -146.031599 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.904 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -572.866806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.866806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276721 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.002 local terms energy: -149.598436 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -568.316980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.562910 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.001 local terms energy: -150.019384 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.246 (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: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -520.926611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.926611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.711443 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -152.880 Base-Backbone interact. energy: 0.133 local terms energy: -131.951505 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -476.011190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.011190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.968823 (E_RNA) where: Base-Base interactions energy: -346.335 where: short stacking energy: -125.174 Base-Backbone interact. energy: -0.037 local terms energy: -132.597368 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -616.286090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.286090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.571965 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.042 local terms energy: -171.592938 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -51.895 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: 291 Temperature: 0.950000 Total energy: -605.673914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133668 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.045 local terms energy: -161.270845 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -51.975 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -601.570952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.570952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859072 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -175.147 Base-Backbone interact. energy: -0.029 local terms energy: -157.237456 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.100 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -586.516454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.516454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691414 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.014 local terms energy: -150.320915 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -589.680944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.680944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199294 (E_RNA) where: Base-Base interactions energy: -434.923 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.157 local terms energy: -155.119335 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -577.026474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523228 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.216 local terms energy: -157.928226 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -571.422642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.422642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927738 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.002 local terms energy: -149.301641 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -524.558468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.558468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.069502 (E_RNA) where: Base-Base interactions energy: -391.241 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.165 local terms energy: -144.777764 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 11.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -559.255463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.255463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242322 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.124 local terms energy: -145.522970 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -460.637550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.637550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.100852 (E_RNA) where: Base-Base interactions energy: -346.815 where: short stacking energy: -123.407 Base-Backbone interact. energy: 2.271 local terms energy: -118.557287 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 2.463 (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: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -612.576537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.576537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862922 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.291 local terms energy: -169.551589 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -605.101990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.500625 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.002 local terms energy: -167.517114 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.904 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -599.541157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.541157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721853 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.004 local terms energy: -158.108994 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.153 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -591.626664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.626664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.822150 (E_RNA) where: Base-Base interactions energy: -430.154 where: short stacking energy: -168.786 Base-Backbone interact. energy: -0.001 local terms energy: -161.667238 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -50.582 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: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -584.373561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.710549 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.003 local terms energy: -153.085271 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -580.710546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.710546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.863392 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.002 local terms energy: -152.824608 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.236 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: 292 Temperature: 1.200000 Total energy: -570.300195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.300195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723465 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.621 local terms energy: -144.439497 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -525.749244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.749244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949471 (E_RNA) where: Base-Base interactions energy: -386.394 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.003 local terms energy: -146.552941 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 7.200 (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: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -566.143169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.143169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.664918 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.003 local terms energy: -155.747791 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -476.125116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.125116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.884818 (E_RNA) where: Base-Base interactions energy: -354.646 where: short stacking energy: -132.914 Base-Backbone interact. energy: -0.331 local terms energy: -124.907746 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -614.670154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.670154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.821792 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.011 local terms energy: -167.201472 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.657 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -606.479478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.700074 (E_RNA) where: Base-Base interactions energy: -444.879 where: short stacking energy: -174.593 Base-Backbone interact. energy: -0.001 local terms energy: -162.322691 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -602.401395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.401395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.688928 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.001 local terms energy: -162.412379 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.815 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -591.911514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037195 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.000 local terms energy: -158.178185 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -584.534055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.534055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.762407 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.001 local terms energy: -153.487047 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -584.086821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.787365 (E_RNA) where: Base-Base interactions energy: -421.832 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.534 local terms energy: -162.421396 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -577.654682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.654682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885868 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.301 local terms energy: -153.524477 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.125 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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -575.785947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914826 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.003 local terms energy: -151.704700 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -520.980579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.980579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.851407 (E_RNA) where: Base-Base interactions energy: -384.345 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.012 local terms energy: -144.494844 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 7.871 (S_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: 293 Temperature: 1.350000 Total energy: -483.687815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.687815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.336020 (E_RNA) where: Base-Base interactions energy: -357.848 where: short stacking energy: -136.416 Base-Backbone interact. energy: 0.262 local terms energy: -128.821135 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -608.158536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192346 (E_RNA) where: Base-Base interactions energy: -446.723 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.289 local terms energy: -161.626013 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -602.617515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780432 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.002 local terms energy: -167.621479 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -598.119207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.578543 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.000 local terms energy: -162.545467 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -591.575126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.712296 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.001 local terms energy: -152.729095 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -580.792760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.792760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.884988 (E_RNA) where: Base-Base interactions energy: -418.671 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.238 local terms energy: -162.976032 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -589.132016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.132016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.254166 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.004 local terms energy: -160.479998 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -564.477810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.213446 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.045 local terms energy: -147.244737 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -46.942 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -567.024703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319721 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -138.393692 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -508.622027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.622027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.290779 (E_RNA) where: Base-Base interactions energy: -386.996 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.023 local terms energy: -131.418851 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -468.043603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.043603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.653988 (E_RNA) where: Base-Base interactions energy: -349.532 where: short stacking energy: -132.706 Base-Backbone interact. energy: 2.194 local terms energy: -122.316289 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -614.698238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.698238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.806817 (E_RNA) where: Base-Base interactions energy: -449.838 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.289 local terms energy: -164.988330 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -599.355700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.355700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605099 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.004 local terms energy: -156.001784 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -589.383608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.383608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.686770 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.011 local terms energy: -154.001618 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -46.228 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -592.309878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.309878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431957 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.122 local terms energy: -159.756603 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -578.973867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.973867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082433 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.001 local terms energy: -142.980795 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -574.940821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108910 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.004 local terms energy: -139.919096 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -573.269902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516162 (E_RNA) where: Base-Base interactions energy: -415.003 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.002 local terms energy: -158.840191 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -551.136694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.341915 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.043 local terms energy: -137.338037 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -49.652 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: 295 Temperature: 1.300000 Total energy: -523.153170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.453103 (E_RNA) where: Base-Base interactions energy: -388.141 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.009 local terms energy: -143.593171 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -478.483222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.483222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.505878 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.285 local terms energy: -122.257136 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -612.266409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.266409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.601072 (E_RNA) where: Base-Base interactions energy: -446.689 where: short stacking energy: -176.447 Base-Backbone interact. energy: -0.002 local terms energy: -165.910295 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -603.736237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.736237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937615 (E_RNA) where: Base-Base interactions energy: -443.540 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.165 local terms energy: -160.233285 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -598.176189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.176189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.573519 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.001 local terms energy: -160.979688 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -593.878603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.878603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.046072 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.008 local terms energy: -153.442231 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -51.813 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -580.818814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173537 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.008 local terms energy: -158.620939 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -579.459548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.862821 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.000 local terms energy: -149.580980 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -556.111102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529297 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.001 local terms energy: -147.643201 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -571.489149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.489149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.235737 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.015 local terms energy: -151.169494 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -494.424846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.424846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.107496 (E_RNA) where: Base-Base interactions energy: -374.704 where: short stacking energy: -141.597 Base-Backbone interact. energy: 0.610 local terms energy: -122.054840 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -524.319429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.319429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.875906 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -152.770 Base-Backbone interact. energy: 0.209 local terms energy: -133.975127 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -614.159830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.159830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.298366 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.000 local terms energy: -172.591165 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -602.413293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.413293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.527356 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.001 local terms energy: -165.173985 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -600.370186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.370186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617909 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.003 local terms energy: -163.987033 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.237 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -584.341535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.341535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.534268 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.005 local terms energy: -146.122814 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.763 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -581.579587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866498 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.001 local terms energy: -150.898368 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -50.805 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: 297 Temperature: 1.150000 Total energy: -577.902368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097083 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.290 local terms energy: -144.836192 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -47.464 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -559.219706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.434666 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.082 local terms energy: -139.095805 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -555.580635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931295 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.002 local terms energy: -140.317705 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -508.156790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.156790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.406762 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.044 local terms energy: -134.685726 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -495.267517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.267517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.631135 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.002 local terms energy: -124.623731 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -612.394251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.394251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.559829 (E_RNA) where: Base-Base interactions energy: -449.327 where: short stacking energy: -175.126 Base-Backbone interact. energy: -0.003 local terms energy: -165.293186 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -606.070283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.070283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181097 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.001 local terms energy: -165.257836 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -52.263 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -606.239174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.239174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357071 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.000 local terms energy: -170.421528 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -585.470664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.470664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.032402 (E_RNA) where: Base-Base interactions energy: -428.453 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.131 local terms energy: -157.447891 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -583.090070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.532326 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.003 local terms energy: -158.523923 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -582.220676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.409703 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.000 local terms energy: -149.381812 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -578.870732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.870732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186995 (E_RNA) where: Base-Base interactions energy: -430.369 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.001 local terms energy: -148.817004 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -555.821009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.821009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.009178 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.002 local terms energy: -148.254214 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -497.276438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.276438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.886265 (E_RNA) where: Base-Base interactions energy: -385.995 where: short stacking energy: -135.004 Base-Backbone interact. energy: 2.017 local terms energy: -114.908514 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -506.126975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.126975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.370896 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.576 local terms energy: -138.804179 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -611.871743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.871743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.993025 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.002 local terms energy: -171.857503 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -612.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.379293 (E_RNA) where: Base-Base interactions energy: -448.156 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.012 local terms energy: -164.211136 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -600.515752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.771022 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.000 local terms energy: -165.055244 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -47.481 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: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.011741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203518 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.001 local terms energy: -145.610206 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -584.787426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217565 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -168.446 Base-Backbone interact. energy: 0.661 local terms energy: -156.131640 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -577.371730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.371730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786496 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.001 local terms energy: -154.456281 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -573.241374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347112 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.001 local terms energy: -144.103415 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -48.419 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -519.188616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.188616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.526044 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -146.123 Base-Backbone interact. energy: 0.853 local terms energy: -128.028802 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -556.718106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.718106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935000 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.003 local terms energy: -141.433998 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -513.544596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.094850 (E_RNA) where: Base-Base interactions energy: -377.604 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.050 local terms energy: -149.440575 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 13.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -617.387913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.387913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.470666 (E_RNA) where: Base-Base interactions energy: -443.866 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.696 local terms energy: -172.908306 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -51.868 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -606.308379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.379122 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.001 local terms energy: -169.214972 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.547 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: 300 Temperature: 1.000000 Total energy: -610.852271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.055756 (E_RNA) where: Base-Base interactions energy: -447.695 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.002 local terms energy: -163.358224 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -594.597687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791458 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.001 local terms energy: -163.628645 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.628 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: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -587.247092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789872 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.239 local terms energy: -160.150526 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -573.616435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.616435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081982 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.002 local terms energy: -148.598748 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -49.032 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -569.063726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.416739 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.002 local terms energy: -148.434282 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -506.248767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.248767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.273150 (E_RNA) where: Base-Base interactions energy: -372.276 where: short stacking energy: -139.788 Base-Backbone interact. energy: 0.498 local terms energy: -136.495249 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 2.024 (S_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: 300 Temperature: 1.300000 Total energy: -556.985132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.985132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336784 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.000 local terms energy: -139.027437 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -505.235289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.235289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.922023 (E_RNA) where: Base-Base interactions energy: -377.659 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.050 local terms energy: -137.213191 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 9.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -622.177301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.177301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.260694 (E_RNA) where: Base-Base interactions energy: -453.213 where: short stacking energy: -176.295 Base-Backbone interact. energy: -0.001 local terms energy: -169.046004 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -50.502 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -604.453107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.686053 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.001 local terms energy: -169.794528 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -50.777 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -604.469644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.469644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.703245 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -165.507356 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -599.619364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.619364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927755 (E_RNA) where: Base-Base interactions energy: -442.407 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.000 local terms energy: -158.588101 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -580.384845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.384845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528125 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.002 local terms energy: -159.630116 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.700 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: 301 Temperature: 1.150000 Total energy: -571.348787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533039 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.001 local terms energy: -140.752193 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -50.567 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: 301 Temperature: 1.200000 Total energy: -569.295493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.295493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.733361 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.006 local terms energy: -159.039137 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -50.023 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: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -565.705977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.705977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.468050 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.001 local terms energy: -147.069543 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -47.504 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: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -501.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.807218 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -143.133 Base-Backbone interact. energy: -0.240 local terms energy: -121.905460 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -494.515028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.515028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.851400 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.010 local terms energy: -114.424587 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 8.336 (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: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -608.050666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.050666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.173222 (E_RNA) where: Base-Base interactions energy: -453.480 where: short stacking energy: -175.334 Base-Backbone interact. energy: -0.000 local terms energy: -154.692825 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -48.806 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -603.464789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.464789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.060007 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.000 local terms energy: -162.966600 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -592.355497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783512 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.001 local terms energy: -156.738149 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.967 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: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -594.482531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.800216 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.001 local terms energy: -153.130658 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -579.391818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780089 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.001 local terms energy: -147.220873 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.174 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -575.152572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209832 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.002 local terms energy: -150.226490 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -50.519 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: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -562.258347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.258347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849225 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.250 local terms energy: -137.697763 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -557.033880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.033880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296387 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.011 local terms energy: -139.830618 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -515.123446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.123446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348243 (E_RNA) where: Base-Base interactions energy: -390.114 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.227 local terms energy: -137.020484 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 12.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -468.669731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.669731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.368522 (E_RNA) where: Base-Base interactions energy: -345.911 where: short stacking energy: -137.385 Base-Backbone interact. energy: -0.084 local terms energy: -128.539628 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.127078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.127078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.309822 (E_RNA) where: Base-Base interactions energy: -449.117 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.001 local terms energy: -162.192402 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -600.705962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.705962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.823584 (E_RNA) where: Base-Base interactions energy: -435.719 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.000 local terms energy: -165.104869 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -597.587431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292969 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.158 local terms energy: -163.624355 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -587.315874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.463119 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.002 local terms energy: -153.753178 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.016773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133755 (E_RNA) where: Base-Base interactions energy: -428.468 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.003 local terms energy: -154.662876 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -566.381972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.381972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.821191 (E_RNA) where: Base-Base interactions energy: -417.794 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.003 local terms energy: -149.024153 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -571.330849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.330849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737365 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.004 local terms energy: -156.231287 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -561.249444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413361 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.002 local terms energy: -143.655249 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.285 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -504.847092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.847092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.892788 (E_RNA) where: Base-Base interactions energy: -383.060 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.301 local terms energy: -132.532131 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -458.721564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.721564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.293508 (E_RNA) where: Base-Base interactions energy: -354.374 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.224 local terms energy: -112.695839 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -611.225418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.225418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.367416 (E_RNA) where: Base-Base interactions energy: -440.637 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.000 local terms energy: -170.730119 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -606.268729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.268729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.402755 (E_RNA) where: Base-Base interactions energy: -450.760 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.313 local terms energy: -155.330309 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -603.493785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767981 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.156 local terms energy: -161.708179 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -588.252782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.252782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343049 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.000 local terms energy: -157.347603 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -581.276025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.435159 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.014 local terms energy: -147.796903 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.496 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -582.403485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498551 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.042 local terms energy: -143.900883 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -566.555256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.976323 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.002 local terms energy: -145.416460 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -573.714666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073371 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.023 local terms energy: -148.315716 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -503.416848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.416848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.601908 (E_RNA) where: Base-Base interactions energy: -365.970 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.115 local terms energy: -142.517098 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 5.185 (S_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: 304 Temperature: 1.350000 Total energy: -510.369859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.369859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.807996 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.046 local terms energy: -136.489713 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -616.369580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.369580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.844104 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -176.775 Base-Backbone interact. energy: -0.000 local terms energy: -167.411383 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -606.067138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.067138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192406 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.001 local terms energy: -163.166346 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -596.307809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.307809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743020 (E_RNA) where: Base-Base interactions energy: -441.899 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.002 local terms energy: -154.841752 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -591.416285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.416285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.717181 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.000 local terms energy: -157.258114 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -579.217227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432448 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.002 local terms energy: -148.326599 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -51.294 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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -584.420610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.169854 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.285 local terms energy: -150.607814 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.392 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -564.251360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.601490 (E_RNA) where: Base-Base interactions energy: -410.636 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.238 local terms energy: -153.727532 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -563.827898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.097526 (E_RNA) where: Base-Base interactions energy: -420.028 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.002 local terms energy: -144.067741 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -518.293998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.293998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.792228 (E_RNA) where: Base-Base interactions energy: -377.791 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.005 local terms energy: -142.996622 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -510.185211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.185211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.235566 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.004 local terms energy: -139.386375 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 9.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -614.868370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.868370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.278020 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -177.422 Base-Backbone interact. energy: -0.001 local terms energy: -172.766880 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -609.112990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.112990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.303206 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.042 local terms energy: -166.843629 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.818 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -596.605430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823092 (E_RNA) where: Base-Base interactions energy: -441.612 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.000 local terms energy: -155.210307 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -600.073452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187684 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.042 local terms energy: -157.181545 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.413 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: 306 Temperature: 1.100000 Total energy: -579.062150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.062150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258637 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.000 local terms energy: -149.482735 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.507 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -577.520321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.520321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718765 (E_RNA) where: Base-Base interactions energy: -420.603 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.580 local terms energy: -156.535495 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -568.277113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.668228 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.008 local terms energy: -157.644545 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -47.579 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: 306 Temperature: 1.250000 Total energy: -565.542616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.542616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631820 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.576 local terms energy: -143.030422 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -47.594 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: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -519.535682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.535682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.443096 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.102 local terms energy: -144.674170 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 10.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -540.537674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.537674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837738 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.004 local terms energy: -130.654938 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -609.125357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.125357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.892785 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.920 local terms energy: -169.049073 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -607.083502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.083502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.151768 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.122 local terms energy: -165.980992 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -601.492473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.618852 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.000 local terms energy: -163.701588 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -598.236518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526575 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.001 local terms energy: -162.910855 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -583.855444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.855444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178332 (E_RNA) where: Base-Base interactions energy: -427.117 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.289 local terms energy: -156.772253 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -577.578486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.578486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229559 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.001 local terms energy: -154.582757 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -559.744395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108705 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.002 local terms energy: -150.761205 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.383 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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -569.706721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092695 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.008 local terms energy: -161.030245 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -521.464253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.464253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.603420 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.026 local terms energy: -139.623797 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -542.679506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.060071 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.045 local terms energy: -132.485444 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -46.852 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -609.700024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.700024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.752264 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.001 local terms energy: -164.556437 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -48.521 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: 308 Temperature: 0.950000 Total energy: -602.641827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.641827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.711313 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.002 local terms energy: -167.867326 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -604.103569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.103569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.375951 (E_RNA) where: Base-Base interactions energy: -447.118 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.043 local terms energy: -157.215470 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.853 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -584.132692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.132692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.823448 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.001 local terms energy: -165.215909 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -574.773818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941556 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.005 local terms energy: -149.525725 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -575.627150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834152 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.002 local terms energy: -148.525105 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -47.409 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -574.246637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337172 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.164 local terms energy: -139.064239 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -47.042 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -568.908993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406213 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.007 local terms energy: -153.125649 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.220 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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -553.734306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.734306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.797964 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.013 local terms energy: -153.656181 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -51.217 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -493.070330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.070330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.266256 (E_RNA) where: Base-Base interactions energy: -378.910 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.353 local terms energy: -127.616693 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -609.224603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.224603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.432640 (E_RNA) where: Base-Base interactions energy: -446.078 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.002 local terms energy: -163.352899 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -610.948175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.948175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406691 (E_RNA) where: Base-Base interactions energy: -449.797 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.575 local terms energy: -161.035474 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -599.455480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.656562 (E_RNA) where: Base-Base interactions energy: -436.697 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.412 local terms energy: -162.547546 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.956 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -590.159893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437517 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.009 local terms energy: -163.588824 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.919 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: 309 Temperature: 1.100000 Total energy: -584.128189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335824 (E_RNA) where: Base-Base interactions energy: -437.843 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.001 local terms energy: -146.491942 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.910 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: 309 Temperature: 1.150000 Total energy: -582.670420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869096 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.001 local terms energy: -153.807090 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.565 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -571.962303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.540552 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.368 local terms energy: -154.037735 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -567.372423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.372423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047085 (E_RNA) where: Base-Base interactions energy: -415.430 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.286 local terms energy: -152.331481 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -47.330 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -545.615260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972631 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.044 local terms energy: -144.858909 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -501.190818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.190818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.975308 (E_RNA) where: Base-Base interactions energy: -380.108 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.236 local terms energy: -136.575393 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 13.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -611.840805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.840805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.025139 (E_RNA) where: Base-Base interactions energy: -441.768 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.156 local terms energy: -170.101379 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.129 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -609.949113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.949113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265108 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.001 local terms energy: -167.431514 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -595.787329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100585 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.000 local terms energy: -153.285552 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -589.053764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.053764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283912 (E_RNA) where: Base-Base interactions energy: -440.021 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.001 local terms energy: -149.261732 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -47.692 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: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -600.861834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.861834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.078661 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.042 local terms energy: -167.064319 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -586.094101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.094101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420655 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.001 local terms energy: -150.389720 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -569.102975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.102975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391812 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.006 local terms energy: -151.924734 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -556.749614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.049468 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.006 local terms energy: -148.896546 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.030 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -497.226299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.226299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.681039 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.272 local terms energy: -132.115342 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 15.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -554.250195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.250195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.821347 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.009 local terms energy: -140.272701 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -620.637384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.637384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.665634 (E_RNA) where: Base-Base interactions energy: -449.179 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.001 local terms energy: -171.485806 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -605.548865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.548865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.720525 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.002 local terms energy: -161.649040 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -52.321 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: 311 Temperature: 1.000000 Total energy: -601.914087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067803 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.000 local terms energy: -158.956672 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -594.190435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.190435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.295820 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.001 local terms energy: -161.374011 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -582.516214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.516214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254711 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.123 local terms energy: -156.530232 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.130 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -576.806505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.806505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935352 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.006 local terms energy: -145.807693 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.899 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -565.926951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.090932 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.001 local terms energy: -142.610754 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -570.494294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.494294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197169 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.049 local terms energy: -150.363860 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -48.441 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -510.825606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.825606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.974156 (E_RNA) where: Base-Base interactions energy: -379.196 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.494 local terms energy: -143.946438 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 12.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -548.192939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.192939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645413 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.046 local terms energy: -133.447136 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -47.047 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: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -606.607646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.607646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.909659 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.280 local terms energy: -165.535311 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -52.171 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: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -607.103784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.261418 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.002 local terms energy: -163.482769 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -591.431229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651034 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.045 local terms energy: -155.173013 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -52.010 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -597.214581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454183 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.002 local terms energy: -161.288421 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -579.662995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824183 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.001 local terms energy: -153.185920 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.179 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: 312 Temperature: 1.150000 Total energy: -578.781365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918701 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.281 local terms energy: -152.780575 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -567.935321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309029 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.041 local terms energy: -150.445859 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -568.317700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472847 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.002 local terms energy: -147.682675 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.711 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -547.649192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.283579 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.021 local terms energy: -135.709871 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -501.633286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.633286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.680992 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.411 local terms energy: -133.693753 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -607.826928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.905734 (E_RNA) where: Base-Base interactions energy: -451.467 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.437573 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -599.879379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.879379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.064867 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.003 local terms energy: -164.579597 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.129 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: 313 Temperature: 1.000000 Total energy: -597.010037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.010037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.305353 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.001 local terms energy: -160.973051 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.293 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -597.844971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088088 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.001 local terms energy: -158.883419 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -52.421 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -583.983700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.983700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.269467 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.005 local terms energy: -155.263700 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -51.130 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -578.042275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.042275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232401 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.003 local terms energy: -155.698070 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -47.961 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -573.203575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397461 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.008 local terms energy: -147.601015 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.049 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -547.297377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.297377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.614993 (E_RNA) where: Base-Base interactions energy: -398.330 where: short stacking energy: -152.356 Base-Backbone interact. energy: 2.725 local terms energy: -152.009913 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -567.438528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916386 (E_RNA) where: Base-Base interactions energy: -413.933 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.003 local terms energy: -154.154000 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -518.019988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.019988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.697154 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.058 local terms energy: -151.919744 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 15.677 (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: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -615.334558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.334558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.404628 (E_RNA) where: Base-Base interactions energy: -450.571 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.122 local terms energy: -164.711008 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -606.389397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.389397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412683 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.003 local terms energy: -161.225167 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -594.540608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.540608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.806723 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.001 local terms energy: -151.238591 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -595.047826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.301713 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.002 local terms energy: -154.582685 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -49.606 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: 314 Temperature: 1.100000 Total energy: -586.660875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.980249 (E_RNA) where: Base-Base interactions energy: -439.341 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.003 local terms energy: -147.636026 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -46.135 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -568.639771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003445 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.167 local terms energy: -144.154127 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -568.302237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.302237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733194 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.002 local terms energy: -151.873014 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.980 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: 314 Temperature: 1.250000 Total energy: -562.762456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.762456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.973758 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.003 local terms energy: -145.946635 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -48.633 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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -495.525382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.525382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.845423 (E_RNA) where: Base-Base interactions energy: -385.941 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.418 local terms energy: -120.485848 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 11.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -561.418178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893840 (E_RNA) where: Base-Base interactions energy: -405.349 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.003 local terms energy: -156.756068 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -613.278570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.278570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.681225 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.001 local terms energy: -170.753193 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -610.609326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.609326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.803768 (E_RNA) where: Base-Base interactions energy: -436.551 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.041 local terms energy: -174.211006 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -49.468 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -592.951716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017557 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.126 local terms energy: -162.084105 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -587.738278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.738278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024035 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.001 local terms energy: -158.278817 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -583.579988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717085 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.002 local terms energy: -144.544105 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -572.918409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.268040 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.006 local terms energy: -144.728089 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -572.026457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.894114 (E_RNA) where: Base-Base interactions energy: -413.071 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.002 local terms energy: -159.820941 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -555.406614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.588636 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.005 local terms energy: -145.024763 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -49.028 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: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -514.061426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.061426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.514996 (E_RNA) where: Base-Base interactions energy: -385.688 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.604 local terms energy: -143.222914 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 15.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -553.689245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.689245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.016432 (E_RNA) where: Base-Base interactions energy: -411.201 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.002 local terms energy: -143.420785 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.327 (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: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.937144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.937144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.177981 (E_RNA) where: Base-Base interactions energy: -449.060 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.122 local terms energy: -157.996217 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -610.768587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.768587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.387785 (E_RNA) where: Base-Base interactions energy: -443.643 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.001 local terms energy: -167.744219 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.052934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153813 (E_RNA) where: Base-Base interactions energy: -443.476 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.001 local terms energy: -153.677333 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -591.687715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.687715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960107 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.002 local terms energy: -156.966514 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -51.068 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: 316 Temperature: 1.100000 Total energy: -576.678079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.743200 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.009 local terms energy: -149.283883 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -577.297201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.297201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.303637 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.043 local terms energy: -149.387670 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -569.575120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948679 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.004 local terms energy: -146.417194 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -566.114973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158666 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.002 local terms energy: -143.291792 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -48.256 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -552.695538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.695538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.293291 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.001 local terms energy: -141.271646 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -47.035 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -511.571091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.571091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.758002 (E_RNA) where: Base-Base interactions energy: -378.358 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.004 local terms energy: -146.699055 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 13.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -621.330708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.330708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.491084 (E_RNA) where: Base-Base interactions energy: -450.966 where: short stacking energy: -176.377 Base-Backbone interact. energy: -0.001 local terms energy: -170.523745 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -52.586 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: 317 Temperature: 0.950000 Total energy: -601.408830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.408830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897594 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.001 local terms energy: -162.299544 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -596.429337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.429337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.015719 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.002 local terms energy: -160.001646 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -583.971624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041522 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.245 local terms energy: -152.701964 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -583.374476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023644 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -166.004 Base-Backbone interact. energy: 0.506 local terms energy: -160.667935 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -49.237 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -572.824572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.824572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105515 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.123 local terms energy: -153.756056 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -48.321 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: 317 Temperature: 1.200000 Total energy: -562.538643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.538643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867735 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.001 local terms energy: -143.157712 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -564.870067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.870067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.184709 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.042 local terms energy: -140.475722 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -569.032752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489851 (E_RNA) where: Base-Base interactions energy: -412.992 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.157 local terms energy: -156.341437 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -498.249410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.249410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.045220 (E_RNA) where: Base-Base interactions energy: -381.837 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.165 local terms energy: -127.419227 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -611.228295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.228295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392826 (E_RNA) where: Base-Base interactions energy: -445.511 where: short stacking energy: -177.472 Base-Backbone interact. energy: -0.279 local terms energy: -165.602411 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -595.803356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437728 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.011 local terms energy: -162.449326 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -596.350875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.350875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891208 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.001 local terms energy: -167.220416 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.597 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: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -592.891937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.891937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103264 (E_RNA) where: Base-Base interactions energy: -441.552 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.001 local terms energy: -151.550095 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.803 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: 318 Temperature: 1.100000 Total energy: -582.699750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136065 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.001 local terms energy: -148.082704 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.396 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -576.646283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.646283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.952381 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.001 local terms energy: -153.500085 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.866 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -560.597745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.597745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004045 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.001 local terms energy: -144.717787 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -50.079 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -554.198209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.198209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846594 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.242 local terms energy: -138.695859 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -519.224499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.224499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.314031 (E_RNA) where: Base-Base interactions energy: -389.787 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.040 local terms energy: -139.486579 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -544.730222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.730222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.525942 (E_RNA) where: Base-Base interactions energy: -405.054 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.814 local terms energy: -139.657822 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -48.216 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: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -613.284803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.284803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.500514 (E_RNA) where: Base-Base interactions energy: -446.938 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.002 local terms energy: -166.560811 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.496 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -605.457147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.457147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.599402 (E_RNA) where: Base-Base interactions energy: -449.886 where: short stacking energy: -175.050 Base-Backbone interact. energy: -0.075 local terms energy: -155.639007 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -48.596 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -584.964813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.196906 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.003 local terms energy: -153.890844 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -590.457687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.457687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.942403 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.004 local terms energy: -159.882420 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -577.891981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.264683 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.282 local terms energy: -155.740987 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -568.016832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469681 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.000 local terms energy: -148.133938 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -561.647646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.647646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.975118 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.001 local terms energy: -140.121546 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.856 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -526.639062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.639062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556774 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.020 local terms energy: -143.006340 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -553.207754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.533469 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.002 local terms energy: -130.603350 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -560.797923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.401930 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.126 local terms energy: -141.901988 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.325197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.325197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.852414 (E_RNA) where: Base-Base interactions energy: -444.439 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.124 local terms energy: -167.289737 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -606.886110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.886110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.167983 (E_RNA) where: Base-Base interactions energy: -443.145 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.003 local terms energy: -164.020578 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -51.461 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -586.627205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101846 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.002 local terms energy: -152.590896 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.459 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -577.988539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407340 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.043 local terms energy: -154.307760 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -573.911695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.964109 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.001 local terms energy: -145.081019 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -568.725426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.725426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094936 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -155.994 Base-Backbone interact. energy: 1.702 local terms energy: -148.659305 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -563.160295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.214735 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.002 local terms energy: -132.355706 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -528.223264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111065 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.027 local terms energy: -142.108723 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -552.061966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.061966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392934 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.001 local terms energy: -140.115751 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -550.198672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.198672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.445338 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.245 local terms energy: -136.776104 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -606.954207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.954207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.057257 (E_RNA) where: Base-Base interactions energy: -449.344 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.044 local terms energy: -157.668764 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.579 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -605.762277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.762277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.907398 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.000 local terms energy: -159.504639 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.396 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -594.461205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.826149 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.022 local terms energy: -157.813697 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -589.172383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.172383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.694593 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.000 local terms energy: -159.039442 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -582.959530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300204 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.212 local terms energy: -150.504262 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -50.411 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -572.624746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880502 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.002 local terms energy: -150.072860 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -556.426222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.426222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003866 (E_RNA) where: Base-Base interactions energy: -413.118 where: short stacking energy: -158.121 Base-Backbone interact. energy: 0.348 local terms energy: -144.234217 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -564.629326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.629326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.072148 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.004 local terms energy: -145.100615 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.552 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -510.368917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.368917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.745237 (E_RNA) where: Base-Base interactions energy: -382.139 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.001 local terms energy: -139.604602 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 11.376 (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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -541.627152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.627152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.124396 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.290 local terms energy: -136.253624 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -603.824437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.327413 (E_RNA) where: Base-Base interactions energy: -435.051 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.001 local terms energy: -169.275305 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -603.381182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.381182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.495534 (E_RNA) where: Base-Base interactions energy: -441.138 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.001 local terms energy: -162.356614 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -593.324549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.324549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.630152 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.003 local terms energy: -158.225525 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.089 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -594.163737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.163737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384050 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.014 local terms energy: -163.391951 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.299 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -589.665903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052450 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.242 local terms energy: -156.902686 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.498 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -575.874341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.874341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027837 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.001 local terms energy: -143.448641 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -570.961592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240722 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.002 local terms energy: -146.438662 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -50.610 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: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -562.026008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.131084 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.001 local terms energy: -140.332527 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -49.231 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: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -552.859230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.859230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.287895 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.005 local terms energy: -148.579802 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -515.842564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.842564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679915 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.253 local terms energy: -139.404029 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 11.837 (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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -608.200734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.200734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.310397 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.041 local terms energy: -168.802147 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -49.698 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: 323 Temperature: 0.950000 Total energy: -602.052980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.052980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381797 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.005 local terms energy: -174.404541 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -52.076 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.328836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.328836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544890 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.002 local terms energy: -146.614101 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -608.907549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.907549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.042402 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.000 local terms energy: -169.676448 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.833 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -587.285215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.285215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647760 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.003 local terms energy: -153.061699 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -575.421001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.613904 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.001 local terms energy: -155.103837 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -578.765912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.765912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997277 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.010 local terms energy: -150.569637 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.460 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -560.695455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.695455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.001446 (E_RNA) where: Base-Base interactions energy: -417.814 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.002 local terms energy: -143.184980 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -531.759985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.088740 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.003 local terms energy: -127.803281 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -508.950671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.950671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.065329 (E_RNA) where: Base-Base interactions energy: -379.121 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.102 local terms energy: -138.842880 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 9.115 (S_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: 324 Temperature: 0.900000 Total energy: -605.635274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.912289 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.001 local terms energy: -165.588124 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -594.883414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980176 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.005 local terms energy: -146.346877 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -49.822 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -604.822106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127560 (E_RNA) where: Base-Base interactions energy: -449.075 where: short stacking energy: -175.693 Base-Backbone interact. energy: -0.212 local terms energy: -155.839833 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -587.883737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.043316 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.083 local terms energy: -154.927506 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -581.594939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.594939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123035 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.068 local terms energy: -156.868538 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.490 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: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -579.585962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061946 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.006 local terms energy: -160.813325 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -47.541 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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -574.463594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.463594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580522 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.001 local terms energy: -147.814089 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -568.785954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355487 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.042 local terms energy: -140.321245 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -502.637080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.637080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.021906 (E_RNA) where: Base-Base interactions energy: -381.343 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.303 local terms energy: -129.321937 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -550.736753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.736753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.997649 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.001 local terms energy: -145.105725 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.346 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -613.951056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.951056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.159349 (E_RNA) where: Base-Base interactions energy: -442.661 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.158 local terms energy: -171.339595 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -601.083432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.083432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.198792 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.753726 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -52.555 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -590.045267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.045267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.296408 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.010 local terms energy: -150.531914 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -50.538 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -585.266188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.266188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700504 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.001 local terms energy: -156.759887 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -582.272515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.272515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900717 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.001 local terms energy: -152.211178 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.649 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -571.566058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.940158 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.001 local terms energy: -156.643070 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -568.216865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262584 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.008 local terms energy: -155.160304 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.117 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -572.184627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.184627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.455091 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.001 local terms energy: -153.843904 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -510.955434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.955434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.190442 (E_RNA) where: Base-Base interactions energy: -393.145 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.003 local terms energy: -129.097969 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 11.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -550.402837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.402837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653529 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.002 local terms energy: -146.843765 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.779 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: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -611.225353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.225353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.520202 (E_RNA) where: Base-Base interactions energy: -447.046 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.000 local terms energy: -164.473490 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -603.208929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301789 (E_RNA) where: Base-Base interactions energy: -442.681 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.003 local terms energy: -160.617666 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.373 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -596.243864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.243864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.443684 (E_RNA) where: Base-Base interactions energy: -440.521 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.005 local terms energy: -156.809823 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -585.422759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640289 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.001 local terms energy: -149.952280 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -51.276 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -581.399609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.399609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.529193 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.000 local terms energy: -153.012380 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -49.056 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: 326 Temperature: 1.150000 Total energy: -574.457290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.457290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.864988 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.003 local terms energy: -154.632830 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -572.742200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185642 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.577 local terms energy: -153.010567 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -569.925715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.925715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.188974 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.001 local terms energy: -140.549851 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -544.586474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.586474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.135548 (E_RNA) where: Base-Base interactions energy: -412.279 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.073 local terms energy: -132.784050 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -47.333 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -509.763615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.763615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.813486 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -148.597 Base-Backbone interact. energy: -0.731 local terms energy: -138.282836 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -615.770842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.770842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.829896 (E_RNA) where: Base-Base interactions energy: -446.607 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.156 local terms energy: -169.066152 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -602.196308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.411407 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.001 local terms energy: -165.276991 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -593.298254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.298254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388276 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.003 local terms energy: -158.137227 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -600.832698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857207 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.001 local terms energy: -152.197226 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -575.490398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.816207 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.043 local terms energy: -151.169063 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -582.013695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.395255 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.002 local terms energy: -157.145499 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -50.258 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -563.037173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.641211 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.001 local terms energy: -146.591450 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -561.073532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.073532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.546113 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.006 local terms energy: -148.185727 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -557.243602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.243602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541663 (E_RNA) where: Base-Base interactions energy: -421.184 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.003 local terms energy: -136.354374 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.087 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: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -490.369684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.770917 (E_RNA) where: Base-Base interactions energy: -377.225 where: short stacking energy: -141.492 Base-Backbone interact. energy: 1.073 local terms energy: -124.618692 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 10.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -613.200802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.200802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.662752 (E_RNA) where: Base-Base interactions energy: -449.197 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.000 local terms energy: -164.465075 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -606.911712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.911712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080357 (E_RNA) where: Base-Base interactions energy: -449.191 where: short stacking energy: -175.125 Base-Backbone interact. energy: -0.001 local terms energy: -157.888783 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -50.606 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: 328 Temperature: 1.000000 Total energy: -595.989124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.989124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.041345 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.002 local terms energy: -154.758702 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -599.566176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.566176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947121 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.124 local terms energy: -163.390596 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.375 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: 328 Temperature: 1.100000 Total energy: -575.771990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.771990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855351 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.001 local terms energy: -156.951133 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.825 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: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -578.055127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603575 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.001 local terms energy: -146.241099 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -50.194 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -562.087670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.374200 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.045 local terms energy: -148.356011 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -47.511 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -576.996756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.996756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131985 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.001 local terms energy: -151.077318 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.791 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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -551.834589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032085 (E_RNA) where: Base-Base interactions energy: -411.435 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.004 local terms energy: -140.593038 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -48.502 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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -487.470675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.470675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.460511 (E_RNA) where: Base-Base interactions energy: -357.979 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.005 local terms energy: -137.951961 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -617.555302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.555302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.590604 (E_RNA) where: Base-Base interactions energy: -449.315 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.001 local terms energy: -168.273854 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -52.722 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -594.565502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788491 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.003 local terms energy: -158.288815 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.077 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: 329 Temperature: 1.000000 Total energy: -592.313828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.478697 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.123 local terms energy: -157.337849 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -593.846227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289932 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.671 local terms energy: -160.413830 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -589.397441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.397441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024528 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.255 local terms energy: -154.625625 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -576.094388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.094388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.304706 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.058 local terms energy: -148.842503 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -45.797 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: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -567.040688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097234 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.008 local terms energy: -137.230719 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -47.643 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: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -561.744015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.835976 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.001 local terms energy: -143.408888 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -49.510 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -557.588113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.588113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.066394 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.173 local terms energy: -134.384084 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -501.264178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.264178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.632341 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.043 local terms energy: -132.396309 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -597.997909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.214111 (E_RNA) where: Base-Base interactions energy: -439.210 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.005 local terms energy: -158.998627 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.988 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: 330 Temperature: 0.950000 Total energy: -614.643230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.643230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.886278 (E_RNA) where: Base-Base interactions energy: -446.719 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.016 local terms energy: -168.150808 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -50.980 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: 330 Temperature: 1.000000 Total energy: -595.557589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.010261 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.004 local terms energy: -158.997596 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -588.546925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.546925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690702 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.041 local terms energy: -159.761256 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.144 (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: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -587.071920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169214 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.000 local terms energy: -163.126898 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.435 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -588.339910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.747112 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.001 local terms energy: -155.751246 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.689 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -572.235739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.734829 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.079 local terms energy: -149.407013 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -564.935907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.372442 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.002 local terms energy: -140.039703 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -48.895 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: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -548.939666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.939666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506676 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.001 local terms energy: -144.096737 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -484.041465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.041465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.016647 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.053 local terms energy: -111.610759 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 10.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -598.020311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.383120 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.003 local terms energy: -164.504203 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -605.685568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.005873 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.211 local terms energy: -169.405352 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.261 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -594.656769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.656769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956814 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.001 local terms energy: -156.611491 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -48.817 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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -597.216504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.216504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406677 (E_RNA) where: Base-Base interactions energy: -442.777 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.000 local terms energy: -154.629146 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -584.446691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.446691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.666175 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.123 local terms energy: -156.207503 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.066 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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -585.076690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.636725 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.001 local terms energy: -154.243489 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -575.834543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.834543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269337 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -152.842510 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -50.863 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -572.564192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.564192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682549 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.001 local terms energy: -156.681648 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -50.014 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -558.156075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.499106 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.002 local terms energy: -146.833043 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -497.513350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.513350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.149418 (E_RNA) where: Base-Base interactions energy: -377.449 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.015 local terms energy: -132.686223 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 12.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -605.622403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.622403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.654782 (E_RNA) where: Base-Base interactions energy: -435.866 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.001 local terms energy: -169.787607 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -600.623642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.826871 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.001 local terms energy: -163.899788 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -598.854186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.854186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442763 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.045 local terms energy: -162.287111 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.994 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -588.170054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.306139 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.002 local terms energy: -146.755434 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -46.909 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: 332 Temperature: 1.100000 Total energy: -588.984136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.984136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.312602 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.002 local terms energy: -162.281048 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -574.245918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297258 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.169 local terms energy: -146.229764 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -48.291 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: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -575.992265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183785 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.005 local terms energy: -153.522026 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.517 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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -570.479264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.479264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918918 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.002 local terms energy: -152.703177 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -552.681797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.681797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.124201 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.000 local terms energy: -148.040950 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -494.915392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.915392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.051725 (E_RNA) where: Base-Base interactions energy: -369.905 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.576 local terms energy: -137.570941 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 13.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -614.727620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.727620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.812520 (E_RNA) where: Base-Base interactions energy: -453.065 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.238 local terms energy: -161.509059 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -52.184 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -602.901706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.901706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.024681 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.122 local terms energy: -163.159314 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.359204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606644 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.365765 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -577.417111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.417111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858596 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.001 local terms energy: -152.302752 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -589.055314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.055314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148522 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.001 local terms energy: -152.021259 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.805 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -574.569095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063053 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.160 local terms energy: -147.369986 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -577.558296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951838 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.001 local terms energy: -163.063373 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -564.609415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.124697 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.002 local terms energy: -142.210414 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.072 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: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -561.337261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.337261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913047 (E_RNA) where: Base-Base interactions energy: -421.468 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.008 local terms energy: -140.436064 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -500.285277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.285277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.415107 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.006 local terms energy: -131.880769 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -609.229329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.229329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.664828 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.001 local terms energy: -171.705132 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -598.139646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.139646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.247284 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.002 local terms energy: -160.905194 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -48.156 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -597.151768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.351694 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.004 local terms energy: -171.387599 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -576.096186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441823 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.009 local terms energy: -146.508196 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -50.517 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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -581.569060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823793 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.009 local terms energy: -154.798392 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -592.346831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441121 (E_RNA) where: Base-Base interactions energy: -440.699 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.007 local terms energy: -151.734446 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -48.277 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -581.113977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.113977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.397468 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.157 local terms energy: -154.126839 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -563.565212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988426 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.002 local terms energy: -144.061656 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -500.212657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.212657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.386828 (E_RNA) where: Base-Base interactions energy: -382.997 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.596 local terms energy: -132.083358 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 15.174 (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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -547.624535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.036127 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.168 local terms energy: -135.887167 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -49.594 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -611.890572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.997606 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.000 local terms energy: -166.214553 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -599.949224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.221952 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.000 local terms energy: -162.316090 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -602.010020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.101462 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.002 local terms energy: -159.198695 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -594.422247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655429 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.000 local terms energy: -162.104773 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.582 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: 335 Temperature: 1.100000 Total energy: -581.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.120881 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.000 local terms energy: -156.359624 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.575 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: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -582.000999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.000999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190786 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.005 local terms energy: -150.355213 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -593.069355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.069355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609267 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.002 local terms energy: -160.840680 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -561.123269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.411695 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.002 local terms energy: -149.652382 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -502.887695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.887695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.860866 (E_RNA) where: Base-Base interactions energy: -378.164 where: short stacking energy: -145.442 Base-Backbone interact. energy: -0.601 local terms energy: -135.095504 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 10.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -552.886894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.886894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.130062 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.002 local terms energy: -142.909410 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -48.260 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: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -607.957625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.224190 (E_RNA) where: Base-Base interactions energy: -446.183 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.000 local terms energy: -162.041069 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -52.200 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -602.214721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.475449 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.006 local terms energy: -157.493671 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.203 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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -596.200007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355871 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.280 local terms energy: -162.338776 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -589.062076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.062076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505784 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.156 local terms energy: -163.603154 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -588.366018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.837057 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.010 local terms energy: -162.020350 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -573.783875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.783875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322124 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.001 local terms energy: -144.507683 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -568.097153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.671852 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.280 local terms energy: -144.496054 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -47.801 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -556.063953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.063953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.374960 (E_RNA) where: Base-Base interactions energy: -404.574 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.002 local terms energy: -151.799469 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -564.552157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.872087 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.001 local terms energy: -142.750405 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -508.776385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.776385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.018285 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.008 local terms energy: -135.061268 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -613.967204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.967204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.107629 (E_RNA) where: Base-Base interactions energy: -444.676 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.001 local terms energy: -169.431221 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.258 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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -610.780891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.780891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.041268 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -175.184 Base-Backbone interact. energy: -0.002 local terms energy: -164.560307 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -51.575 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: 337 Temperature: 1.000000 Total energy: -589.452925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.452925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517744 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.003 local terms energy: -155.408664 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -586.300694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.566895 (E_RNA) where: Base-Base interactions energy: -423.206 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.653 local terms energy: -162.707637 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -586.037954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.037954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.073304 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.002 local terms energy: -146.573104 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.035 (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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -575.297083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.297083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.597935 (E_RNA) where: Base-Base interactions energy: -427.900 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.008 local terms energy: -147.690377 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -586.667198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.667198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899092 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.004 local terms energy: -168.100571 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -572.763936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.992861 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.000 local terms energy: -152.661891 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -557.444475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.444475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.960836 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.280 local terms energy: -143.125670 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -521.612927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.612927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618930 (E_RNA) where: Base-Base interactions energy: -387.786 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.004 local terms energy: -148.323142 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 11.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -610.939411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.939411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.301209 (E_RNA) where: Base-Base interactions energy: -443.821 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.157 local terms energy: -167.513740 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -604.939929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.939929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055114 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.053 local terms energy: -164.337453 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.189 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -596.386903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.386903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455935 (E_RNA) where: Base-Base interactions energy: -434.852 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.000 local terms energy: -161.603439 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -576.512707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.512707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.731547 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.003 local terms energy: -142.381255 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -48.434 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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -588.704052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365849 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.001 local terms energy: -152.396773 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -587.268547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458245 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.002 local terms energy: -154.905223 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -568.433233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.433233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.068461 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.004 local terms energy: -147.604146 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -580.633795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809376 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.001 local terms energy: -145.371897 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.972 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -562.669376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800371 (E_RNA) where: Base-Base interactions energy: -424.449 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.006 local terms energy: -138.344802 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -512.607933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.607933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.564537 (E_RNA) where: Base-Base interactions energy: -381.604 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.173 local terms energy: -142.786906 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 11.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -618.399843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.399843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.563036 (E_RNA) where: Base-Base interactions energy: -449.670 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.002 local terms energy: -168.891071 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.556 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -604.169863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.169863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.266047 (E_RNA) where: Base-Base interactions energy: -443.864 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.575 local terms energy: -159.826621 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -603.795543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.052185 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.122 local terms energy: -162.022587 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -595.330403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.441041 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.025 local terms energy: -157.700148 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -52.396 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: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -575.639154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.117165 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.003 local terms energy: -152.760738 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -581.961782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136274 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.683562 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -573.809272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.809272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.374567 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.008 local terms energy: -160.184339 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -569.710558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.710558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.150018 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.156 local terms energy: -143.318907 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -562.557189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.557189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909406 (E_RNA) where: Base-Base interactions energy: -415.048 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.005 local terms energy: -147.856309 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -510.413937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.413937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.380407 (E_RNA) where: Base-Base interactions energy: -392.879 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.004 local terms energy: -129.497869 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -617.849599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.849599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.910466 (E_RNA) where: Base-Base interactions energy: -448.264 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.002 local terms energy: -169.644097 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -602.854686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.854686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941714 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.000 local terms energy: -171.482084 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -50.537 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: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -602.414520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.414520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.517498 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.053 local terms energy: -167.780756 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -591.650402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.650402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865296 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.004 local terms energy: -157.513815 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.290 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: 340 Temperature: 1.100000 Total energy: -584.159408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.527865 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.173 local terms energy: -153.931085 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -576.435784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642565 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.006 local terms energy: -147.730692 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.416 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -572.113388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.641631 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.586 local terms energy: -149.017091 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.071 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -563.525558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.525558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.896843 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.004 local terms energy: -141.000323 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -48.306 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -558.132450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.132450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.623960 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.265 local terms energy: -140.695533 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -49.927 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -525.903982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.903982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.195970 (E_RNA) where: Base-Base interactions energy: -387.592 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.001 local terms energy: -139.602540 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -615.556593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.556593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.617840 (E_RNA) where: Base-Base interactions energy: -445.425 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.001 local terms energy: -170.191960 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -611.849723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.849723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.295638 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.002 local terms energy: -173.001808 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -589.550971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700589 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.001 local terms energy: -157.454446 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -584.702465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761007 (E_RNA) where: Base-Base interactions energy: -430.657 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.217 local terms energy: -153.887678 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -586.265108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.265108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.453055 (E_RNA) where: Base-Base interactions energy: -429.254 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.238 local terms energy: -156.960680 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -47.971 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: 341 Temperature: 1.150000 Total energy: -582.250538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680855 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.003 local terms energy: -159.623058 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -579.247484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.247484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534931 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.042 local terms energy: -150.442165 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.274 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: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -561.631584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.631584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.849290 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.344 local terms energy: -144.663372 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -565.943009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.943009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217558 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -160.580 Base-Backbone interact. energy: 1.227 local terms energy: -142.965213 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -46.539 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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -548.461378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.461378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.874009 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.002 local terms energy: -134.791731 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -614.031733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.031733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.100147 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.001 local terms energy: -168.136734 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.344 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -606.235657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.235657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.331774 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.041 local terms energy: -163.657517 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -599.466829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.892526 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.005 local terms energy: -161.662930 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.874 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: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -592.088815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.088815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277977 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.022 local terms energy: -164.352251 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -584.388997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.388997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.980461 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.002 local terms energy: -152.553368 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -582.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155310 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.179 local terms energy: -160.828877 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.569 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: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -567.653504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.653504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374857 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.003 local terms energy: -151.657222 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.822 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -553.855068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.095750 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.004 local terms energy: -139.703430 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -563.485207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.485207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732116 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.001 local terms energy: -142.296842 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.055 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -551.838448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.838448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354845 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -155.368 Base-Backbone interact. energy: 0.247 local terms energy: -144.869518 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -45.142 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: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -613.447524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.447524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.833086 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.001 local terms energy: -168.689944 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -597.422474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607874 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.788 local terms energy: -158.072111 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -51.504 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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -602.254588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.254588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632382 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.001 local terms energy: -156.858771 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -588.723431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.026343 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.000 local terms energy: -150.082413 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -585.882991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092907 (E_RNA) where: Base-Base interactions energy: -429.262 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.042 local terms energy: -156.788559 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -48.776 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -592.020045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.187683 (E_RNA) where: Base-Base interactions energy: -433.533 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.001 local terms energy: -158.653897 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -574.051864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269242 (E_RNA) where: Base-Base interactions energy: -422.802 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.001 local terms energy: -151.466135 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -51.349 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -554.676380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.676380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.218873 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.002 local terms energy: -144.815404 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -551.306517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.306517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729209 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.037 local terms energy: -143.469975 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -545.869084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.869084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409109 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.167 local terms energy: -137.543306 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -607.000538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.092066 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.002 local terms energy: -164.219284 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -48.828 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.351769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.351769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456465 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.000 local terms energy: -164.604583 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -598.007102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.007102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268830 (E_RNA) where: Base-Base interactions energy: -444.663 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.001 local terms energy: -153.604380 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -49.831 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: 344 Temperature: 1.050000 Total energy: -595.148087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.148087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216385 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.002 local terms energy: -152.905658 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.537 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: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -586.691099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787711 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.000 local terms energy: -148.269938 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -578.715258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027321 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.005 local terms energy: -155.574362 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -547.735336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.735336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.990825 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -156.460 Base-Backbone interact. energy: 0.740 local terms energy: -135.017763 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -556.903832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703270 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.004 local terms energy: -144.514114 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -553.844946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.844946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.379856 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -160.670 Base-Backbone interact. energy: 0.710 local terms energy: -136.637537 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -48.348 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: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -550.156964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.156964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617108 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.242 local terms energy: -140.385382 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -610.805208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.805208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.027050 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.239 local terms energy: -170.384514 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -605.293590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565626 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.001 local terms energy: -163.802539 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -596.937039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.937039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.172902 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.002 local terms energy: -159.488250 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -588.274210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.274210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698791 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.006 local terms energy: -160.491452 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -587.652239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.652239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700770 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.002 local terms energy: -157.886420 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -570.727801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.727801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854272 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.002 local terms energy: -139.362820 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -46.760 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -561.090902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.090902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222538 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.001 local terms energy: -139.502824 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -48.304 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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -559.250177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.250177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585309 (E_RNA) where: Base-Base interactions energy: -407.678 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.010 local terms energy: -151.897484 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -48.218 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -553.545978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.545978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.950468 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -150.767 Base-Backbone interact. energy: -0.077 local terms energy: -141.903937 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -50.343 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -541.609895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.609895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.961639 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.001 local terms energy: -142.854783 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -614.222803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.222803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.326333 (E_RNA) where: Base-Base interactions energy: -444.175 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.007 local terms energy: -170.144978 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -600.965777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.213144 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.165 local terms energy: -166.342170 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.331 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: 346 Temperature: 1.000000 Total energy: -600.890047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151494 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.001 local terms energy: -164.991061 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -588.954749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.395099 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.002 local terms energy: -159.192626 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.831 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -581.789291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.789291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989409 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.001 local terms energy: -150.413550 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -25.739 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -582.829828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232386 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.026 local terms energy: -149.765606 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -567.376042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.376042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.813605 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.008 local terms energy: -152.610452 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.284 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -559.760839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.760839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232200 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.001 local terms energy: -146.897687 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -44.687 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -558.925852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.925852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498431 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.004 local terms energy: -144.410329 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -50.991 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -534.593652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.593652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.025520 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.013 local terms energy: -129.924529 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -617.461591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.461591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.696027 (E_RNA) where: Base-Base interactions energy: -452.293 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.003 local terms energy: -165.399932 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -599.562571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.562571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580592 (E_RNA) where: Base-Base interactions energy: -439.012 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.011 local terms energy: -160.558052 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -594.193562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.420119 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.003 local terms energy: -163.317047 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -591.370275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.370275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718525 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.002 local terms energy: -167.291615 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -592.156710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.156710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.298420 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.122 local terms energy: -151.505909 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -576.961663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166023 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.004 local terms energy: -158.842475 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -564.148542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212940 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.002 local terms energy: -141.967840 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -568.630997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.895693 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.001 local terms energy: -149.842883 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -562.306114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.306114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.564238 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.044 local terms energy: -142.992374 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -526.171963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.171963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656015 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.021 local terms energy: -142.082979 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -612.640427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.640427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020987 (E_RNA) where: Base-Base interactions energy: -444.207 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.002 local terms energy: -168.812064 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -51.521 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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -605.827933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.076662 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.006 local terms energy: -160.885883 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -51.748 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -596.188730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401380 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.043 local terms energy: -169.192605 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -593.354180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.354180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657750 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.001 local terms energy: -166.221726 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -579.689844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.689844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019848 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.000 local terms energy: -156.767006 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -579.633726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.633726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777626 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.181 local terms energy: -159.418227 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -52.284 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -572.018959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.018959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.300725 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.001 local terms energy: -147.613096 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.778 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -551.005896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.268062 (E_RNA) where: Base-Base interactions energy: -411.379 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.002 local terms energy: -141.962516 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -556.231909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.503085 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.001 local terms energy: -146.130103 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -538.375176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.375176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.718426 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.004 local terms energy: -132.078894 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -608.493378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.493378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.717121 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.000 local terms energy: -165.016419 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -49.569 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: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -606.807142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.807142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.175368 (E_RNA) where: Base-Base interactions energy: -441.233 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.041 local terms energy: -166.099644 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -600.038755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.038755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.260746 (E_RNA) where: Base-Base interactions energy: -441.480 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.042 local terms energy: -158.738305 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -52.147 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: 349 Temperature: 1.050000 Total energy: -604.220294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.408178 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.001 local terms energy: -166.635051 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.572 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: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -580.143821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.143821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.479084 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.001 local terms energy: -156.573924 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -51.712 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -574.565581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840097 (E_RNA) where: Base-Base interactions energy: -426.393 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.149 local terms energy: -148.298039 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -575.665196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089703 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.029 local terms energy: -144.534936 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -558.659502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.659502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337801 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.001 local terms energy: -148.224106 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -543.299001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.299001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701268 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.360 local terms energy: -123.221857 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -538.799605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.799605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.416612 (E_RNA) where: Base-Base interactions energy: -394.645 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.004 local terms energy: -144.767285 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -604.704678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.704678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.817480 (E_RNA) where: Base-Base interactions energy: -443.665 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.000 local terms energy: -161.151855 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -50.244 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: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -596.240926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.395809 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.239 local terms energy: -165.785052 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -600.429656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547684 (E_RNA) where: Base-Base interactions energy: -432.850 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.018 local terms energy: -167.680026 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -597.732276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162775 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.239 local terms energy: -165.914255 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -587.872688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.200804 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.214 local terms energy: -159.610325 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -575.145993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.145993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341602 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.078 local terms energy: -153.772844 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -565.666863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.932872 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.001 local terms energy: -153.445050 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -48.442 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: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -560.557905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.557905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049691 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.006 local terms energy: -144.871217 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -47.714 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: 350 Temperature: 1.300000 Total energy: -538.454950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.810958 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.084 local terms energy: -138.154579 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -535.462738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.462738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829649 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.005 local terms energy: -119.586130 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -50.207 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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -604.135895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.283207 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.006 local terms energy: -168.356592 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -610.465790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.465790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.581886 (E_RNA) where: Base-Base interactions energy: -443.360 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.007 local terms energy: -167.215377 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -596.216884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.216884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704384 (E_RNA) where: Base-Base interactions energy: -438.031 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.002 local terms energy: -159.774950 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -592.963069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.963069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.391740 (E_RNA) where: Base-Base interactions energy: -431.205 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.000 local terms energy: -162.186211 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -583.879209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.219456 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.001 local terms energy: -144.217767 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -48.776 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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -587.868839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.868839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.282505 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.002 local terms energy: -154.592922 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.147 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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -570.660224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075462 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.006 local terms energy: -142.788093 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -561.489839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.489839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172186 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.004 local terms energy: -136.962413 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -567.197565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.915811 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.001 local terms energy: -150.797842 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -519.321834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.321834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069469 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.005 local terms energy: -126.090673 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -608.772914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.772914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.840390 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.000 local terms energy: -165.962740 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -51.053 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -605.808971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.808971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.255659 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.004 local terms energy: -168.475725 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.982 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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -598.500731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.500731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.765926 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.023 local terms energy: -160.373746 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -597.325564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514321 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.002 local terms energy: -160.653464 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -580.908178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.908178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.295723 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.003 local terms energy: -152.196386 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -52.087 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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -587.553906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.553906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962356 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.004 local terms energy: -156.324170 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -572.069640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.591872 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.238 local terms energy: -147.382162 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -587.678672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970683 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.011 local terms energy: -159.834579 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -50.725 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: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -559.236576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.236576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340660 (E_RNA) where: Base-Base interactions energy: -421.557 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.002 local terms energy: -137.820058 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -520.322065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.322065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.326507 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -142.492 Base-Backbone interact. energy: 0.815 local terms energy: -135.808980 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -612.448250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.448250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571401 (E_RNA) where: Base-Base interactions energy: -448.398 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.003 local terms energy: -164.169728 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.427 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -600.968464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.968464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.198188 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.002 local terms energy: -161.378973 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -598.113927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458191 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.001 local terms energy: -157.635881 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.548 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: 353 Temperature: 1.050000 Total energy: -581.490467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.490467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.737746 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.001 local terms energy: -153.206229 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -591.935702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171383 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.001 local terms energy: -159.263901 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -577.324559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.585687 (E_RNA) where: Base-Base interactions energy: -424.001 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.001 local terms energy: -153.583943 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -573.890185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.890185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.018550 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.002 local terms energy: -157.589459 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -566.768975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.768975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.515890 (E_RNA) where: Base-Base interactions energy: -414.311 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.002 local terms energy: -153.203185 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -559.280526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540472 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.001 local terms energy: -150.660153 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -523.942413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.942413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.256015 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.036 local terms energy: -117.243150 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -45.494 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -612.571682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.571682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.757524 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.291 local terms energy: -165.741760 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -607.571939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721993 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.239 local terms energy: -166.790617 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.598 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: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -598.556075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.556075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.070568 (E_RNA) where: Base-Base interactions energy: -435.573 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.001 local terms energy: -163.497439 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.360 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -593.736753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225844 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.002 local terms energy: -162.981628 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -578.437954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679004 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.003 local terms energy: -158.327034 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -580.016163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.738210 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.318 local terms energy: -151.044092 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -583.032137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.032137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.408755 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -166.936 Base-Backbone interact. energy: 0.976 local terms energy: -154.603385 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -561.449236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.449236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905670 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.575 local terms energy: -151.164652 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -562.002042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.626452 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.001 local terms energy: -146.131670 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -505.266892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.266892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.613390 (E_RNA) where: Base-Base interactions energy: -370.879 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.013 local terms energy: -136.150026 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 1.346 (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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -610.129286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.129286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.507444 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.006 local terms energy: -168.391785 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -602.181835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516112 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.004 local terms energy: -167.474581 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -51.612 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: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -595.182834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.182834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318176 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.001 local terms energy: -153.009583 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -596.893751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.893751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190077 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.001 local terms energy: -163.001883 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -585.640626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.112958 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -166.677 Base-Backbone interact. energy: 0.102 local terms energy: -151.178777 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -578.753227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013036 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.166 local terms energy: -152.225100 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.642 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: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -562.879168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.879168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.286177 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.006 local terms energy: -148.918061 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -568.882470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317790 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.012 local terms energy: -142.486403 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -554.170758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.170758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.422728 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.000 local terms energy: -139.768495 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -527.842630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.842630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.024224 (E_RNA) where: Base-Base interactions energy: -402.006 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.026 local terms energy: -125.992107 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -50.420 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: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -608.900445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.900445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.976027 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.042 local terms energy: -167.687207 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -605.171859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.171859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.583829 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.011 local terms energy: -160.378605 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -588.698077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888283 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.000 local terms energy: -161.982914 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -593.416344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.814356 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.008 local terms energy: -163.740808 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -583.644714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237576 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.044 local terms energy: -143.408760 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -578.622368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092091 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.014 local terms energy: -159.582124 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -572.056733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.895817 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.596 local terms energy: -159.753054 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -552.726620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.726620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.975213 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.668 local terms energy: -146.292889 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -531.676756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.676756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.966822 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.003 local terms energy: -135.787276 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -46.308 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -559.933582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.240737 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.001 local terms energy: -148.906651 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -609.871525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.871525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.954710 (E_RNA) where: Base-Base interactions energy: -448.768 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.001 local terms energy: -161.261627 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -609.439648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.669146 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.000 local terms energy: -169.842046 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.093 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -607.092189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.092189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.512183 (E_RNA) where: Base-Base interactions energy: -443.716 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.001 local terms energy: -163.795089 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.954 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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -590.597696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.597696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.836599 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.002 local terms energy: -157.284954 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -588.007343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.239176 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.000 local terms energy: -163.736154 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.476 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -580.459080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.721433 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.001 local terms energy: -157.673356 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -48.595 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: 357 Temperature: 1.200000 Total energy: -578.588406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.785627 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.004 local terms energy: -150.419735 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -563.314277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.633818 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.006 local terms energy: -140.837717 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -550.569092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.569092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.832977 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -157.130 Base-Backbone interact. energy: 0.135 local terms energy: -126.041105 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -555.902765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.902765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.106859 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.028 local terms energy: -146.984321 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -46.378 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: 358 Temperature: 0.900000 Total energy: -611.615351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.615351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.666448 (E_RNA) where: Base-Base interactions energy: -453.179 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.575 local terms energy: -158.237421 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -608.248295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.248295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.712217 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.001 local terms energy: -157.823013 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -603.764205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.764205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.101795 (E_RNA) where: Base-Base interactions energy: -447.599 where: short stacking energy: -177.243 Base-Backbone interact. energy: -0.004 local terms energy: -156.498002 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -592.746587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.073292 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.041 local terms energy: -159.238195 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -581.733901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188673 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.000 local terms energy: -151.017404 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -50.992 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -580.699801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.699801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.370785 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.015 local terms energy: -158.556253 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -577.346339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.346339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.486505 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.035 local terms energy: -151.692689 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -561.240322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.473080 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.005 local terms energy: -141.018770 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -556.730825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.730825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.300998 (E_RNA) where: Base-Base interactions energy: -416.336 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.000 local terms energy: -140.964168 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -522.227328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.254279 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.011 local terms energy: -134.758322 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -600.847512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.016316 (E_RNA) where: Base-Base interactions energy: -444.800 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.009 local terms energy: -156.301649 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -601.579518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.579518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850263 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.003 local terms energy: -160.398046 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -50.672 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -600.302049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591020 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.000 local terms energy: -162.982153 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -588.731448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.731448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.192788 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.002 local terms energy: -152.573042 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -586.970344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.970344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494697 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.029 local terms energy: -168.660058 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -51.025 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -573.358891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853483 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.006 local terms energy: -155.289386 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -574.736953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.736953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013981 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.000 local terms energy: -149.687196 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -568.544970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.544970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.190514 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.003 local terms energy: -141.846683 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -47.107 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -554.925169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405472 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.003 local terms energy: -138.567945 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -49.784 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: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -536.768185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.768185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.868851 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.001 local terms energy: -136.292097 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -605.479305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.612988 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.006 local terms energy: -170.670797 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -614.732129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.732129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.811493 (E_RNA) where: Base-Base interactions energy: -448.831 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.001 local terms energy: -165.978889 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.849 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: 360 Temperature: 1.000000 Total energy: -593.593737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657934 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.002 local terms energy: -159.802677 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -596.684400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969319 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.001 local terms energy: -155.151071 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -51.234 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: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -582.718380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223022 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.000 local terms energy: -155.204973 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -567.968117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.968117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089423 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.022 local terms energy: -145.466202 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -573.437930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821233 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.587 local terms energy: -152.059752 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -568.659814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.122162 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.005 local terms energy: -144.733130 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -566.899241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.238469 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.003 local terms energy: -146.827641 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -552.411828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.411828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748136 (E_RNA) where: Base-Base interactions energy: -406.238 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.005 local terms energy: -146.505250 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -47.501 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -605.121782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.121782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148354 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.028 local terms energy: -163.982926 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.407 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -603.775522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.775522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.099462 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.001 local terms energy: -163.832400 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -49.815 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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -605.132077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.214428 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.289 local terms energy: -160.102520 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.092 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -590.403918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.403918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656184 (E_RNA) where: Base-Base interactions energy: -437.797 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.001 local terms energy: -152.857817 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.009 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: 361 Temperature: 1.100000 Total energy: -591.603222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.937360 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.006 local terms energy: -157.658113 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -49.914 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -578.468203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.339724 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.002 local terms energy: -159.751008 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -565.220041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.220041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.029670 (E_RNA) where: Base-Base interactions energy: -422.337 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.002 local terms energy: -146.632711 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -562.279433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.279433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.666539 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.005 local terms energy: -147.704871 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.404 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -564.736775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948098 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.002 local terms energy: -147.584806 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -530.334009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.334009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.749207 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.010 local terms energy: -126.642919 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -46.971 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -607.787892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.787892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.032243 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.000 local terms energy: -165.646693 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -602.313654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.313654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533194 (E_RNA) where: Base-Base interactions energy: -437.218 where: short stacking energy: -166.218 Base-Backbone interact. energy: 1.107 local terms energy: -167.167411 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -602.891650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.033581 (E_RNA) where: Base-Base interactions energy: -444.183 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.041 local terms energy: -158.809176 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -49.744 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.810747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.810747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.287660 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -173.992 Base-Backbone interact. energy: -0.004 local terms energy: -147.041869 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -593.275582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.275582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742086 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -165.292003 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -579.330363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649639 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.002 local terms energy: -158.069364 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -568.080426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740458 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.004 local terms energy: -155.738157 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.440 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -555.070703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459654 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.001 local terms energy: -137.686394 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -46.530 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: 362 Temperature: 1.300000 Total energy: -563.103051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.473245 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.002 local terms energy: -142.933043 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -45.607 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: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -541.861827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.861827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.503736 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.006 local terms energy: -142.194510 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -615.876908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.876908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.955884 (E_RNA) where: Base-Base interactions energy: -450.775 where: short stacking energy: -174.789 Base-Backbone interact. energy: -0.576 local terms energy: -164.604933 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -611.340194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.559413 (E_RNA) where: Base-Base interactions energy: -451.328 where: short stacking energy: -174.980 Base-Backbone interact. energy: -0.002 local terms energy: -160.229542 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.373255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.373255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.680470 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.002 local terms energy: -162.214852 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -589.586446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833736 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.001 local terms energy: -157.011196 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -573.142774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305571 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.005 local terms energy: -154.597288 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -572.036685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.036685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243746 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.001 local terms energy: -146.829883 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -566.197133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.709604 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.001 local terms energy: -140.888630 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -561.482247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.482247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913376 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.162 local terms energy: -146.752166 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -46.079 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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -547.324507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.324507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.636819 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.001 local terms energy: -139.211035 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -47.517 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: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -540.767827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.767827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.007729 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.006 local terms energy: -139.423947 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -609.466260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.466260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.607975 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.165 local terms energy: -176.004183 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -50.330 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -606.467244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.763092 (E_RNA) where: Base-Base interactions energy: -445.903 where: short stacking energy: -176.735 Base-Backbone interact. energy: -0.004 local terms energy: -160.855319 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -49.659 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: 364 Temperature: 1.000000 Total energy: -596.359193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520846 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.002 local terms energy: -162.996204 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -583.488798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.488798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946300 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.001 local terms energy: -147.357956 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -582.094578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.094578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.231403 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.003 local terms energy: -157.727427 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -586.372958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.372958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.406712 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.003 local terms energy: -156.808702 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.701 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -569.012477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.012477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325384 (E_RNA) where: Base-Base interactions energy: -417.193 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.019 local terms energy: -152.113425 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -50.983 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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -572.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350619 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.001 local terms energy: -148.936071 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.243 (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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -567.269019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.269019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.326676 (E_RNA) where: Base-Base interactions energy: -413.660 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.043 local terms energy: -154.100645 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -537.753749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.753749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.093845 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.124 local terms energy: -129.149984 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -608.978345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.978345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.150643 (E_RNA) where: Base-Base interactions energy: -449.668 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.239 local terms energy: -159.243369 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -613.122901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.122901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.432235 (E_RNA) where: Base-Base interactions energy: -447.550 where: short stacking energy: -175.069 Base-Backbone interact. energy: -0.001 local terms energy: -165.881451 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -600.987306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.987306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106509 (E_RNA) where: Base-Base interactions energy: -439.449 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.000 local terms energy: -161.656703 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -49.451 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: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -606.377230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.377230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.573090 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.001 local terms energy: -162.590783 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.434 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: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -584.286462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736818 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.001 local terms energy: -145.912732 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -581.988612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435044 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.222 local terms energy: -156.424129 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.023 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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -578.705316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053131 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.002 local terms energy: -146.507211 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.455 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -573.917971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.917971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024882 (E_RNA) where: Base-Base interactions energy: -420.891 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.003 local terms energy: -153.130585 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.684 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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -562.686614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.686614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.560480 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.071 local terms energy: -152.122372 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -534.256513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.256513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.825599 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.005 local terms energy: -117.863579 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -612.248479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.248479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.300081 (E_RNA) where: Base-Base interactions energy: -446.865 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.001 local terms energy: -165.434564 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -50.322 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -601.196864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431984 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.002 local terms energy: -166.653951 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -598.637802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.637802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086263 (E_RNA) where: Base-Base interactions energy: -439.571 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.003 local terms energy: -159.512363 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -592.347484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.563629 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.003 local terms energy: -155.978978 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -577.329558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.329558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383329 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.003 local terms energy: -155.776369 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.882 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -583.872219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168714 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.001 local terms energy: -155.711231 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -581.516089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105490 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.002 local terms energy: -146.463015 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.159 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -574.090744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398229 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.001 local terms energy: -152.159060 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -554.245668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.245668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611495 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.002 local terms energy: -142.749468 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -546.511574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.511574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.009960 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.004 local terms energy: -133.836718 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.632403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.632403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.822450 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.000 local terms energy: -171.587749 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -49.841 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: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -610.522493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.522493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.826895 (E_RNA) where: Base-Base interactions energy: -442.559 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.043 local terms energy: -168.225098 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -598.488798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.488798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.599533 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.001 local terms energy: -165.517275 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -50.305 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -581.919977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.919977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.179305 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.123 local terms energy: -152.288330 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -589.442589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.442589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.908007 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.000 local terms energy: -156.912547 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -50.421 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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -574.925191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149808 (E_RNA) where: Base-Base interactions energy: -428.796 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.076 local terms energy: -146.278226 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.818 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: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -564.070968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.070968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.561956 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.002 local terms energy: -153.034407 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.406 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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -563.267062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.267062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.680374 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.007 local terms energy: -144.224179 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -562.900436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.900436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246590 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.002 local terms energy: -139.501465 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -47.944 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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -555.786250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.786250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.141187 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.297 local terms energy: -135.238560 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -616.690707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.690707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.763836 (E_RNA) where: Base-Base interactions energy: -444.389 where: short stacking energy: -174.702 Base-Backbone interact. energy: -0.047 local terms energy: -172.327774 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -52.199 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -595.996360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.996360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.242874 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.003 local terms energy: -156.566821 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -595.311076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.311076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555744 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.007 local terms energy: -153.049759 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -592.960194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321747 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.723 local terms energy: -153.288159 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -587.353647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.353647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690720 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.000 local terms energy: -154.061700 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.384 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: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -579.816708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.816708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181258 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -146.697304 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -568.696284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009552 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.005 local terms energy: -144.569176 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -564.506693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825666 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.003 local terms energy: -151.601952 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -558.004557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.004557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841099 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -165.162 Base-Backbone interact. energy: 0.365 local terms energy: -143.191022 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -552.527356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.527356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972903 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.011 local terms energy: -146.766064 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -46.749 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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -611.471713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.471713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.544199 (E_RNA) where: Base-Base interactions energy: -446.859 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.001 local terms energy: -164.684103 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.786 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -597.668648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.668648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.011306 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.002 local terms energy: -157.312212 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -599.085064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.085064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.366562 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.004 local terms energy: -160.123784 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.153 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -586.360439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.360439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.438692 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.001 local terms energy: -153.769404 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -582.921947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.981462 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.001 local terms energy: -152.822619 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -579.665832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.414840 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.001 local terms energy: -157.159977 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.115 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -569.822479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.822479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169677 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.008 local terms energy: -143.314658 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -571.952038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406893 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.015 local terms energy: -146.277332 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -563.729608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243338 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.001 local terms energy: -145.229184 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -562.216175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.588915 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.006 local terms energy: -140.125455 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -45.679 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -607.337207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.337207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410478 (E_RNA) where: Base-Base interactions energy: -443.290 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.122 local terms energy: -163.998611 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.549 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: 370 Temperature: 0.950000 Total energy: -604.921580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.921580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.223030 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.238 local terms energy: -165.194982 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -590.375258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.375258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.536083 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.001 local terms energy: -160.064997 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -592.896848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181217 (E_RNA) where: Base-Base interactions energy: -431.411 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.002 local terms energy: -161.768431 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -589.950880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.950880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.233617 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.006 local terms energy: -159.695840 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -577.903411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484340 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.001 local terms energy: -155.980395 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -568.536417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.536417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.758576 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.003 local terms energy: -147.316119 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.072 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: 370 Temperature: 1.250000 Total energy: -569.717630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.717630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.888241 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.018 local terms energy: -154.471589 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -549.993640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.993640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.232542 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.333 local terms energy: -137.684272 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -548.272805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667698 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.014 local terms energy: -137.149443 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -613.640313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.640313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.862285 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -173.864 Base-Backbone interact. energy: -0.042 local terms energy: -166.828203 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -598.529505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921868 (E_RNA) where: Base-Base interactions energy: -446.845 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.002 local terms energy: -152.075035 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -48.963 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: 371 Temperature: 1.000000 Total energy: -615.209818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.209818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.482571 (E_RNA) where: Base-Base interactions energy: -454.957 where: short stacking energy: -178.684 Base-Backbone interact. energy: -0.001 local terms energy: -160.525246 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.333 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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -592.083870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191277 (E_RNA) where: Base-Base interactions energy: -434.498 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.002 local terms energy: -157.690996 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.040 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -579.624394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.624394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712540 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.001 local terms energy: -162.463673 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -582.169250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.169250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275037 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.187 local terms energy: -146.216315 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -568.138801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.382587 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.003 local terms energy: -147.635166 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -564.326921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.326921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.621937 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.001 local terms energy: -145.037000 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -548.796015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.796015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.487612 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.009 local terms energy: -137.888541 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -538.093408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.093408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.332280 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.035 local terms energy: -130.696864 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -49.721 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -615.406134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.406134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.633615 (E_RNA) where: Base-Base interactions energy: -448.248 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.001 local terms energy: -167.385080 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.353 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: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -600.239953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.239953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601827 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.001 local terms energy: -155.468493 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -603.736750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.736750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.989923 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.000 local terms energy: -167.253920 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.728 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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -593.088312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357254 (E_RNA) where: Base-Base interactions energy: -430.592 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.724 local terms energy: -162.041524 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -586.942382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.942382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204428 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.001 local terms energy: -152.134318 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -583.639635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.639635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929022 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.239 local terms energy: -162.566102 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -51.444 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.164412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.164412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388036 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.048 local terms energy: -149.989442 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -571.512578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.512578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077328 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.001 local terms energy: -156.154723 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -553.314077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519791 (E_RNA) where: Base-Base interactions energy: -414.308 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.029 local terms energy: -141.103231 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -539.504428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.504428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.742996 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.012 local terms energy: -136.239150 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -46.070 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -612.998155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.998155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.220436 (E_RNA) where: Base-Base interactions energy: -449.327 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.002 local terms energy: -163.891865 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -603.910358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.038515 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.017 local terms energy: -166.401991 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -591.962200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.962200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284952 (E_RNA) where: Base-Base interactions energy: -433.463 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -158.821339 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -588.720849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.914040 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.001 local terms energy: -156.931545 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.986 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -577.105333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.105333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517427 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.001 local terms energy: -152.695997 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -580.166469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.166469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439333 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.212 local terms energy: -153.001031 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -582.776370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.776370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069018 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.005 local terms energy: -158.631194 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -51.230 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -569.389484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662032 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.005 local terms energy: -149.125923 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -556.489409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.489409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.292995 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.001 local terms energy: -140.453553 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -541.317257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.317257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.178900 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.003 local terms energy: -136.502355 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.406253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.406253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.514612 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.003 local terms energy: -170.808326 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -51.338 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -602.558064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959012 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.001 local terms energy: -166.686031 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.546 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -589.606059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.606059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.870831 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.003 local terms energy: -157.088387 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -583.736121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.736121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182181 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.001 local terms energy: -155.760041 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -586.045247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.644379 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.000 local terms energy: -153.640584 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.135 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: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -580.769351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.769351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957990 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -167.361 Base-Backbone interact. energy: 2.549 local terms energy: -153.446263 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -589.815059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160229 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.001 local terms energy: -153.255179 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -562.549711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.227162 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.002 local terms energy: -145.654591 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.034 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: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -562.019282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.484782 (E_RNA) where: Base-Base interactions energy: -413.016 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.005 local terms energy: -149.462970 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -566.985454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.277098 (E_RNA) where: Base-Base interactions energy: -416.292 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.042 local terms energy: -150.942266 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.628 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -619.361191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.361191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.482435 (E_RNA) where: Base-Base interactions energy: -450.471 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.001 local terms energy: -169.010633 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -51.223 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -600.491155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612356 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.002 local terms energy: -165.812783 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -596.977684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345830 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.290 local terms energy: -159.184571 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -52.371 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: 375 Temperature: 1.050000 Total energy: -590.580123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098678 (E_RNA) where: Base-Base interactions energy: -420.889 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.003 local terms energy: -170.206321 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -587.727607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.727607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093711 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.005 local terms energy: -160.184155 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -583.182519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.182519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315221 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.021 local terms energy: -154.141470 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -581.325578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.325578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.700646 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.001 local terms energy: -153.159465 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -48.918 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -570.737700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479112 (E_RNA) where: Base-Base interactions energy: -421.036 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.000 local terms energy: -150.470671 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -552.489491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.693902 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.001 local terms energy: -136.557875 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -557.857447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438093 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.001 local terms energy: -148.467915 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -605.923082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.969023 (E_RNA) where: Base-Base interactions energy: -446.256 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.007 local terms energy: -159.705972 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.326 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -606.726965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.726965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.884734 (E_RNA) where: Base-Base interactions energy: -447.804 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.002 local terms energy: -159.079031 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -593.856959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.856959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231229 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.001 local terms energy: -159.315393 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -52.029 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -597.732359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.218523 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -165.162 Base-Backbone interact. energy: 0.019 local terms energy: -169.478530 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -581.417630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.417630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731864 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.001 local terms energy: -147.422161 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -576.331075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517266 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.003 local terms energy: -150.197160 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -562.503640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.799979 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.023 local terms energy: -146.141547 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -585.764021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.106522 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.002 local terms energy: -159.262805 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.914 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -559.897550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.897550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069652 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.017 local terms energy: -140.934327 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -48.547 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -549.402722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.341017 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.008 local terms energy: -139.548192 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -605.668844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.668844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.006029 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.001 local terms energy: -162.423721 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -605.192784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.192784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.270023 (E_RNA) where: Base-Base interactions energy: -437.925 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.011 local terms energy: -167.333992 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -52.443 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: 377 Temperature: 1.000000 Total energy: -603.153232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218545 (E_RNA) where: Base-Base interactions energy: -438.657 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.000 local terms energy: -164.560707 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.508 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -597.389926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728359 (E_RNA) where: Base-Base interactions energy: -439.480 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.000 local terms energy: -158.247612 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.796 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -580.409274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.409274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494524 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.001 local terms energy: -148.240744 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.631 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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.680034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.680034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.868450 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.001 local terms energy: -145.332439 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -576.125973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.407582 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.334 local terms energy: -146.422302 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -560.262976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.262976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911884 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.016 local terms energy: -140.650380 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -49.479 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -568.378050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.378050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.192705 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.001 local terms energy: -151.838559 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.528 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -543.130222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.130222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.485825 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.001 local terms energy: -128.384991 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -43.942 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -609.051055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.051055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.137320 (E_RNA) where: Base-Base interactions energy: -446.353 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.023 local terms energy: -162.761113 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.170 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -608.025765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.025765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.359552 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.000 local terms energy: -163.896576 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -606.041961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.207178 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -180.530 Base-Backbone interact. energy: -0.000 local terms energy: -157.996154 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -603.424013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553041 (E_RNA) where: Base-Base interactions energy: -448.755 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.042 local terms energy: -154.756344 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -51.462 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -581.116649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.116649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.463856 (E_RNA) where: Base-Base interactions energy: -429.618 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.527 local terms energy: -151.318896 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -577.408348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.739374 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.125 local terms energy: -159.094497 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -47.350 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: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -563.901462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.901462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428320 (E_RNA) where: Base-Base interactions energy: -421.707 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.149 local terms energy: -142.572653 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -570.333695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487831 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.000 local terms energy: -150.812803 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -48.943 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -567.379860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898042 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.001 local terms energy: -154.391580 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.909 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -540.945545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.945545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809081 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.003 local terms energy: -136.707677 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -50.093 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: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -612.147659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.147659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.412149 (E_RNA) where: Base-Base interactions energy: -442.602 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.001 local terms energy: -170.271738 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -609.568083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.568083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.802292 (E_RNA) where: Base-Base interactions energy: -446.779 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.000 local terms energy: -163.023294 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.175 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -603.624885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.711602 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.001 local terms energy: -165.083248 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -591.488879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.488879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.643441 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.003 local terms energy: -152.802498 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -586.105488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.589806 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.000 local terms energy: -150.198752 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -48.551 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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -560.690030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.690030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915386 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.004 local terms energy: -143.108586 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -49.175 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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -559.543459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.543459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.626671 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.123 local terms energy: -137.562781 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -47.113 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -570.568915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736090 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.733 local terms energy: -149.965929 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -555.249198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.249198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.672187 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.001 local terms energy: -135.067743 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -539.622283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.622283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.766006 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.685 local terms energy: -125.973155 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -47.049 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -621.236254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.236254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.435213 (E_RNA) where: Base-Base interactions energy: -453.980 where: short stacking energy: -175.375 Base-Backbone interact. energy: -0.041 local terms energy: -167.413717 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.887 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -607.293791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.293791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.609091 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.003 local terms energy: -167.754399 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -593.028066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.492881 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.001 local terms energy: -160.855156 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -593.334619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.556108 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.002 local terms energy: -161.531389 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -49.905 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -589.875105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952152 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.000 local terms energy: -162.130025 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -570.697218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.058144 (E_RNA) where: Base-Base interactions energy: -417.230 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.002 local terms energy: -153.826880 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -574.351106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.351106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709413 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.006 local terms energy: -151.582991 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -547.414488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.414488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.095726 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.002 local terms energy: -131.468483 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -558.623206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.982906 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.002 local terms energy: -147.363959 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -542.900202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.900202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.140338 (E_RNA) where: Base-Base interactions energy: -419.390 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.043 local terms energy: -123.706659 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -612.063375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.063375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.228896 (E_RNA) where: Base-Base interactions energy: -447.185 where: short stacking energy: -175.963 Base-Backbone interact. energy: -0.000 local terms energy: -165.043573 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.462 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -608.172877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.290886 (E_RNA) where: Base-Base interactions energy: -435.318 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.123 local terms energy: -172.849494 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -595.768790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.768790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044526 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.000 local terms energy: -156.227866 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -599.267972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.267972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.932286 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.001 local terms energy: -157.649766 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -584.640753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.852858 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -168.597 Base-Backbone interact. energy: 0.463 local terms energy: -151.759997 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -50.827 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: 381 Temperature: 1.150000 Total energy: -571.215786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.268880 (E_RNA) where: Base-Base interactions energy: -422.501 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.002 local terms energy: -148.766279 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -567.851171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.851171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966544 (E_RNA) where: Base-Base interactions energy: -414.746 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.576 local terms energy: -152.644483 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -567.486722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823366 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.042 local terms energy: -147.989521 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -546.277815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.277815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.946695 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.008 local terms energy: -139.303545 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -567.448284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.448284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138606 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.000 local terms energy: -145.391371 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -48.243 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: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -611.308614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.308614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.438325 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.001 local terms energy: -163.468143 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.342 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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -604.741887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.832439 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.009 local terms energy: -159.762185 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -589.087666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.087666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.182213 (E_RNA) where: Base-Base interactions energy: -441.018 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.001 local terms energy: -148.587125 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -595.518022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906619 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.239 local terms energy: -161.062126 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -583.010237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313719 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.001 local terms energy: -153.084678 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -567.836009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.836009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045291 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.002 local terms energy: -152.609880 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.847 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -587.325010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.325010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649060 (E_RNA) where: Base-Base interactions energy: -428.972 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.001 local terms energy: -158.676540 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.136 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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -566.801708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.801708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328604 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.004 local terms energy: -154.320943 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -573.497638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793939 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.010 local terms energy: -150.995324 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -50.341 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -548.045813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.045813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126256 (E_RNA) where: Base-Base interactions energy: -409.175 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.001 local terms energy: -138.950855 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.836 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -607.451944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781755 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -174.304 Base-Backbone interact. energy: -0.003 local terms energy: -169.017726 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -608.880360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.255596 (E_RNA) where: Base-Base interactions energy: -447.928 where: short stacking energy: -176.703 Base-Backbone interact. energy: -0.001 local terms energy: -161.326996 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -52.739 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -603.641070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.641070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897789 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.001 local terms energy: -162.904290 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.463 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: 383 Temperature: 1.050000 Total energy: -589.755484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.755484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.002494 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.043 local terms energy: -168.596506 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -591.047371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245628 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.284 local terms energy: -156.649976 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -579.498812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.963363 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.001 local terms energy: -151.799545 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -52.005 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -565.332469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.332469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819213 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.102 local terms energy: -148.263036 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -568.480650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.480650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.707970 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.005 local terms energy: -147.048189 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -557.819730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.819730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.932943 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.000 local terms energy: -144.638142 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.713 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -553.560009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.560009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975372 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.044 local terms energy: -136.948900 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -46.128 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -610.922104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.922104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.238510 (E_RNA) where: Base-Base interactions energy: -448.141 where: short stacking energy: -181.079 Base-Backbone interact. energy: -0.280 local terms energy: -162.817754 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -51.837 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -598.024525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107843 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -156.867261 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -601.710844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862397 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.000 local terms energy: -171.822778 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -593.280621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517338 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.001 local terms energy: -155.217947 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.270 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -587.731935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213864 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.001 local terms energy: -154.797386 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -51.605 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: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -567.427372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.427372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762431 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.001 local terms energy: -148.198875 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -46.618 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -567.393639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676500 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.033 local terms energy: -153.018305 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -48.690 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -558.935041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.935041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246090 (E_RNA) where: Base-Base interactions energy: -406.374 where: short stacking energy: -150.874 Base-Backbone interact. energy: 0.363 local terms energy: -153.234687 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -569.481850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.481850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.959761 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.001 local terms energy: -145.190966 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -562.382251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.981644 (E_RNA) where: Base-Base interactions energy: -410.645 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.002 local terms energy: -152.335022 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -616.756510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.756510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856354 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.001 local terms energy: -178.422411 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -592.779484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.779484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863534 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.123 local terms energy: -151.773421 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -596.472135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.472135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094920 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.001 local terms energy: -156.113455 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -589.518177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.877781 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.289 local terms energy: -154.627852 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -595.789573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.955092 (E_RNA) where: Base-Base interactions energy: -428.554 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.125 local terms energy: -167.276358 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -582.386429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.386429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.672933 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -149.572022 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.288 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: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -560.055620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.055620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476155 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.000 local terms energy: -149.679393 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -570.564717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.564717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.965814 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.010 local terms energy: -140.193119 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -555.018477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.323764 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.012 local terms energy: -140.000136 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -543.499550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.499550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.918137 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.240 local terms energy: -138.686744 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -45.925 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: 386 Temperature: 0.900000 Total energy: -614.707204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.707204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.784276 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.126 local terms energy: -169.446965 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -53.442 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -598.264859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387875 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.001 local terms energy: -161.772258 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -598.751319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.751319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940366 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.163 local terms energy: -160.331747 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.349 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -580.483181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.765546 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.002 local terms energy: -158.702711 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -586.229356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977984 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.003 local terms energy: -160.249360 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -584.119722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.119722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.745043 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.006 local terms energy: -155.528909 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -570.996767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.996767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439488 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.007 local terms energy: -141.147123 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -577.731968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.187262 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.001 local terms energy: -148.260778 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -564.930836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.930836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.308745 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.002 local terms energy: -151.233051 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -48.083 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -534.788971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256825 (E_RNA) where: Base-Base interactions energy: -402.263 where: short stacking energy: -156.303 Base-Backbone interact. energy: 0.006 local terms energy: -133.000301 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -48.667 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: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -612.532572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.532572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.865357 (E_RNA) where: Base-Base interactions energy: -444.862 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.001 local terms energy: -168.002655 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -612.824180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.824180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.051973 (E_RNA) where: Base-Base interactions energy: -448.090 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.165 local terms energy: -165.387711 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -591.145297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.145297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320196 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.002 local terms energy: -152.375721 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -580.687927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.888901 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.001 local terms energy: -161.071868 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -582.074548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.333787 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.244 local terms energy: -159.390239 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -574.130755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420104 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.004 local terms energy: -152.565234 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.260 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: 387 Temperature: 1.200000 Total energy: -583.291657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.641404 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.003 local terms energy: -156.824563 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -53.147 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -560.549541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341649 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -160.294 Base-Backbone interact. energy: 1.770 local terms energy: -151.600153 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -562.787895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.787895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359313 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.001 local terms energy: -149.104802 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -47.376 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -523.409808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.409808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.201813 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.002 local terms energy: -136.195848 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -613.906093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.906093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.047680 (E_RNA) where: Base-Base interactions energy: -451.108 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.000 local terms energy: -162.939055 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -50.575 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -616.259323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.259323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.394162 (E_RNA) where: Base-Base interactions energy: -452.496 where: short stacking energy: -177.598 Base-Backbone interact. energy: -0.002 local terms energy: -167.184113 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -594.119420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.119420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.364212 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.000 local terms energy: -163.080589 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -51.868 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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.310197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756806 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.182 local terms energy: -158.781961 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -580.235710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386432 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.001 local terms energy: -152.689281 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -575.550528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.951483 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.001 local terms energy: -155.152834 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -574.258416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.258416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.932087 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.002 local terms energy: -150.159940 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -553.946513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.491775 (E_RNA) where: Base-Base interactions energy: -410.666 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.000 local terms energy: -143.825426 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -47.237 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -523.363406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.288938 (E_RNA) where: Base-Base interactions energy: -382.487 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.044 local terms energy: -141.986264 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -542.831224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.262883 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.002 local terms energy: -135.216745 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -607.233612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351352 (E_RNA) where: Base-Base interactions energy: -444.809 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.001 local terms energy: -162.540726 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.266 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -604.050203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.050203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.236338 (E_RNA) where: Base-Base interactions energy: -434.770 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.000 local terms energy: -169.549177 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -596.472717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.472717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637353 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.001 local terms energy: -164.094771 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -590.126283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.555477 (E_RNA) where: Base-Base interactions energy: -436.273 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.015 local terms energy: -154.267409 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -581.378081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576942 (E_RNA) where: Base-Base interactions energy: -432.270 where: short stacking energy: -164.315 Base-Backbone interact. energy: 1.510 local terms energy: -150.816932 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -585.561545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991109 (E_RNA) where: Base-Base interactions energy: -428.676 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.001 local terms energy: -157.313545 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.226 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: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -568.848171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.848171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.972528 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.188 local terms energy: -149.969116 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.091 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: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -559.161612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552027 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.002 local terms energy: -144.364306 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.593 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -520.147313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.147313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.942344 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.026 local terms energy: -123.508065 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -547.641117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174766 (E_RNA) where: Base-Base interactions energy: -414.949 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.002 local terms energy: -133.223518 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -47.907 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: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -614.055409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.055409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.216846 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.003 local terms energy: -171.801746 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -600.214613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480339 (E_RNA) where: Base-Base interactions energy: -446.357 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.041 local terms energy: -154.081899 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.589 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: 390 Temperature: 1.000000 Total energy: -597.011466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.011466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324130 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.000 local terms energy: -162.200593 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -600.590298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.634121 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.002 local terms energy: -159.850910 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -52.205 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -585.937638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.937638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.125360 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.001 local terms energy: -151.379551 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.432 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: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -565.306453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.306453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042610 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.007 local terms energy: -143.487185 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -573.470235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.993807 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.001 local terms energy: -146.904643 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -48.752 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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -543.964147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.421390 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.010 local terms energy: -139.126241 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -558.463129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.004242 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.003 local terms energy: -148.655978 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -524.872413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.872413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.554198 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.041 local terms energy: -130.083040 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -607.580342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.027085 (E_RNA) where: Base-Base interactions energy: -445.054 where: short stacking energy: -176.863 Base-Backbone interact. energy: -0.005 local terms energy: -163.842202 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -604.795380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.049561 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.289 local terms energy: -158.688521 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -50.342 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -593.033277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.033277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089521 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.001 local terms energy: -152.429545 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -594.246135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669308 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.002 local terms energy: -159.819605 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -596.860755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.860755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656344 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.002 local terms energy: -168.565331 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -578.804298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136188 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.003 local terms energy: -142.794909 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -570.754088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419329 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.003 local terms energy: -141.081640 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -568.033710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.033710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583056 (E_RNA) where: Base-Base interactions energy: -413.796 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.001 local terms energy: -154.786228 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -557.915972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.915972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.607347 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.011 local terms energy: -145.094602 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.558 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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -528.095927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.095927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.797533 (E_RNA) where: Base-Base interactions energy: -395.924 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.052 local terms energy: -132.820848 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.741503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.741503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053711 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.001 local terms energy: -161.113812 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.321 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -601.978349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.978349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225680 (E_RNA) where: Base-Base interactions energy: -440.188 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.314 local terms energy: -161.945997 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -603.269354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.269354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317168 (E_RNA) where: Base-Base interactions energy: -443.203 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.003 local terms energy: -160.110807 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -590.053911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.053911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205371 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.078 local terms energy: -155.920143 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -581.674140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.071855 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.217 local terms energy: -151.438092 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -575.498513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.498513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.731500 (E_RNA) where: Base-Base interactions energy: -428.590 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.051 local terms energy: -147.090201 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -577.063663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.063663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.356911 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -149.545174 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.205 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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -556.094222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.094222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.551615 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.012 local terms energy: -148.136445 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -553.795337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.795337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.471786 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.214 local terms energy: -156.085955 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -51.041 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -533.374636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.374636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.692270 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.043 local terms energy: -142.424719 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -598.836236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.836236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958534 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.052 local terms energy: -159.725407 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -601.587021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.587021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.754811 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.002 local terms energy: -164.808371 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.306 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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -590.262482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.451552 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.009 local terms energy: -165.809014 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -51.380 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -592.117705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.117705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360191 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.000 local terms energy: -159.086633 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.819 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -589.819063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264525 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.004 local terms energy: -156.904334 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -580.890069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255716 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.003 local terms energy: -151.172137 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -573.922342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.154909 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.000 local terms energy: -153.363054 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -567.125986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.125986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.794790 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.007 local terms energy: -135.890774 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -560.724224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.724224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.106573 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.000 local terms energy: -145.122445 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -552.905072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.905072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082863 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.003 local terms energy: -141.933501 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -44.894 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -611.129492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.129492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.338674 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.290 local terms energy: -167.461767 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -52.020 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: 394 Temperature: 0.950000 Total energy: -596.018577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193792 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.001 local terms energy: -155.526087 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -593.181999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.181999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.318706 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.001 local terms energy: -159.845090 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.548 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: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -580.539389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.880679 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.005 local terms energy: -153.604147 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -591.515954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.134735 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.004 local terms energy: -160.360583 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.007 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: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -556.696589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940603 (E_RNA) where: Base-Base interactions energy: -410.301 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.044 local terms energy: -146.595652 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -46.545 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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -571.343101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.680829 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.004 local terms energy: -150.596831 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -569.026227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.026227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391430 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.001 local terms energy: -151.665044 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -545.353131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.583323 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.003 local terms energy: -135.644944 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -547.588799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.003467 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.001 local terms energy: -127.289026 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -613.028354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.028354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.162996 (E_RNA) where: Base-Base interactions energy: -450.403 where: short stacking energy: -175.312 Base-Backbone interact. energy: -0.000 local terms energy: -162.759599 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -52.956 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: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -605.477727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578875 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.001 local terms energy: -163.907790 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.022 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: 395 Temperature: 1.000000 Total energy: -575.426415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.857133 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.315 local terms energy: -154.030125 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -590.964520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.964520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276357 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.001 local terms energy: -152.700130 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -575.027864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.027864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.421725 (E_RNA) where: Base-Base interactions energy: -426.945 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.002 local terms energy: -148.474374 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -47.900 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: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -575.787859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.787859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100741 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.004 local terms energy: -149.696326 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -555.475537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.475537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626135 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.002 local terms energy: -140.641499 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -569.466259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755405 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.043 local terms energy: -142.114806 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -556.863325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.992653 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.001 local terms energy: -140.328605 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 1.129 (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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -567.014378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136640 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.002 local terms energy: -145.011450 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.880328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.170823 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.004 local terms energy: -169.216577 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -607.208432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.399955 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.122 local terms energy: -160.324784 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.189 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: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -600.836910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.836910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022632 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.001 local terms energy: -160.233213 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.160 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -588.741502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347256 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.011 local terms energy: -158.561810 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.859 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -575.383834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602382 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.022 local terms energy: -146.312167 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.910 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -576.933707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.933707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213694 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.012 local terms energy: -148.879408 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -573.981917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.981917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690905 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.019 local terms energy: -156.655135 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -571.863520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.863520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.164993 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.042 local terms energy: -149.437858 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -46.398 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -559.062153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.062153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831676 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.008 local terms energy: -146.780881 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -533.005001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.005001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.521756 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.079 local terms energy: -142.863392 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -616.043164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.043164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.346523 (E_RNA) where: Base-Base interactions energy: -445.797 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.002 local terms energy: -170.548239 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -600.608233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838393 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.025 local terms energy: -162.683613 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -599.499924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647579 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.413 local terms energy: -156.255691 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -582.280778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.626548 (E_RNA) where: Base-Base interactions energy: -440.107 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.001 local terms energy: -142.518265 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.187 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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -585.587729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.115097 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.008 local terms energy: -156.477047 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -51.411 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -567.722084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.722084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266752 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.007 local terms energy: -148.056813 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -563.838685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.838685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036713 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.024 local terms energy: -143.952100 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -553.798623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.250418 (E_RNA) where: Base-Base interactions energy: -425.313 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.002 local terms energy: -128.935997 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -560.641467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955908 (E_RNA) where: Base-Base interactions energy: -415.586 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.002 local terms energy: -145.368005 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -48.187 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -546.548848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.548848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.838042 (E_RNA) where: Base-Base interactions energy: -403.804 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.003 local terms energy: -143.426216 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -604.202157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328620 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.002 local terms energy: -166.255313 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -608.276281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.276281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441236 (E_RNA) where: Base-Base interactions energy: -446.050 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.280 local terms energy: -162.110759 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -601.610630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.610630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.645929 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.002 local terms energy: -155.613044 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.132 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: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -594.336037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.336037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546646 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.005 local terms energy: -157.123609 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -51.693 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: 398 Temperature: 1.100000 Total energy: -595.249649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797792 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.003 local terms energy: -160.675756 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.037 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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -566.353260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.353260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913029 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.488 local terms energy: -158.345197 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -569.528781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.528781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638316 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.422 local terms energy: -146.038875 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.463 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -551.409216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768576 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.001 local terms energy: -140.313100 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -564.332787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.644304 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -158.560 Base-Backbone interact. energy: 0.432 local terms energy: -145.447882 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.312 (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: 398 Temperature: 1.350000 Total energy: -555.089039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.089039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763416 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.002 local terms energy: -141.539200 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.853 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -604.543160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.543160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.734210 (E_RNA) where: Base-Base interactions energy: -443.033 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.003 local terms energy: -161.697744 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -50.783 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: 399 Temperature: 0.950000 Total energy: -596.885302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.041179 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.632 local terms energy: -159.400390 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.307 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -598.817695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.817695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.946981 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.007 local terms energy: -159.753366 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -53.617 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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -583.856176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.856176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.150738 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.004 local terms energy: -154.747360 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -587.464925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.046394 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -165.674 Base-Backbone interact. energy: 0.626 local terms energy: -155.825993 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -580.223050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.503161 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.002 local terms energy: -150.520136 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.158 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: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -559.482253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.482253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683906 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.003 local terms energy: -138.628619 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -564.512722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978935 (E_RNA) where: Base-Base interactions energy: -419.420 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.594 local terms energy: -145.692371 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -556.167742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.167742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387953 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.010 local terms energy: -138.368195 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -558.664435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.664435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.315031 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.003 local terms energy: -146.103505 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -613.691072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.691072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.778408 (E_RNA) where: Base-Base interactions energy: -447.790 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.004 local terms energy: -165.984854 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -52.541 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -600.731404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.731404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801181 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.001 local terms energy: -163.012063 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.353 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -592.616333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.721450 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.005 local terms energy: -158.308338 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -48.856 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -596.603563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.974180 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.291 local terms energy: -163.552332 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.919 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: 400 Temperature: 1.100000 Total energy: -577.465465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817271 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.000 local terms energy: -162.161172 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -584.245942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.521791 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.238 local terms energy: -153.614348 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.621 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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -554.043555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.043555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.400375 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -152.124 Base-Backbone interact. energy: 0.116 local terms energy: -144.099734 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -558.384509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.384509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737650 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.044 local terms energy: -144.422438 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -47.196 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: 400 Temperature: 1.300000 Total energy: -558.896766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.179643 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.003 local terms energy: -145.465674 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -43.645 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -556.188301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.188301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.528375 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.006 local terms energy: -140.414413 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.370049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.665075 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.000 local terms energy: -165.445086 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -595.502745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.878486 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.001 local terms energy: -149.163333 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -584.598941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763029 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.001 local terms energy: -149.051265 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -49.109 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -586.886063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.886063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159141 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.002 local terms energy: -159.164118 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.076 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: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -582.378792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.378792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.699624 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.001 local terms energy: -162.349077 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -46.184 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: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -589.818151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.277320 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.000 local terms energy: -156.512046 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -560.831870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.831870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.296699 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.001 local terms energy: -141.144689 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -569.371420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920782 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.001 local terms energy: -153.835739 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -556.857964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.857964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223210 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.006 local terms energy: -134.581915 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -547.490069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.296215 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.006 local terms energy: -125.581916 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -604.033695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.033695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.139559 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.000 local terms energy: -163.600241 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -610.885346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.885346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.164706 (E_RNA) where: Base-Base interactions energy: -443.840 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.395 local terms energy: -166.930357 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.854 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -591.669637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.019246 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.045 local terms energy: -154.516530 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -590.746069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827602 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.001 local terms energy: -158.235248 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.534 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -595.589532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.660228 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.122 local terms energy: -163.651196 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -575.454664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.454664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140536 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.002 local terms energy: -159.023374 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -572.822422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146238 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.032 local terms energy: -153.539455 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -49.879 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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -552.328630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.798054 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.001 local terms energy: -150.697158 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -560.941888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.941888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020478 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.003 local terms energy: -147.104658 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -552.220225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.801955 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.250 local terms energy: -136.977204 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.582 (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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -603.343187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.874590 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.003 local terms energy: -166.053532 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -601.474091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.474091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.538929 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.000 local terms energy: -162.459136 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -591.150945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.150945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.401735 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.165 local terms energy: -156.495304 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.197 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -604.720904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894359 (E_RNA) where: Base-Base interactions energy: -443.228 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.001 local terms energy: -161.665458 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -50.336 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: 403 Temperature: 1.100000 Total energy: -591.017058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.017058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357132 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.124 local terms energy: -156.803867 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.501 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -580.473792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.865751 (E_RNA) where: Base-Base interactions energy: -421.459 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.003 local terms energy: -159.403222 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -571.711829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.711829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.831394 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.799 local terms energy: -144.146559 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -565.093700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.093700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408357 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.042 local terms energy: -141.261837 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -555.430038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.430038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741720 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.000 local terms energy: -146.938075 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.743 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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -544.731770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.731770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.651637 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.003 local terms energy: -137.106208 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -49.552 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: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -608.641318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.822518 (E_RNA) where: Base-Base interactions energy: -439.747 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.041 local terms energy: -169.034305 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -52.205 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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -602.586522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.586522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.015668 (E_RNA) where: Base-Base interactions energy: -439.372 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.286 local terms energy: -163.357729 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -51.439 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -597.230289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369940 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.239 local terms energy: -157.218031 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -590.410603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817178 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.001 local terms energy: -152.967068 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -603.874504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022622 (E_RNA) where: Base-Base interactions energy: -442.631 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.006 local terms energy: -161.385455 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -575.633661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737784 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.001 local terms energy: -146.089365 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -575.275009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.275009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.504902 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.003 local terms energy: -153.057986 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -51.075 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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -566.016772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.016772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.522167 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.003 local terms energy: -156.272162 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -548.923998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.340276 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.001 local terms energy: -142.956133 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -553.240432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.240432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.522727 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.042 local terms energy: -127.600211 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.121 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -614.472566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.472566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.667426 (E_RNA) where: Base-Base interactions energy: -450.414 where: short stacking energy: -174.994 Base-Backbone interact. energy: -0.001 local terms energy: -164.252897 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -612.568674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.568674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.776971 (E_RNA) where: Base-Base interactions energy: -446.346 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.004 local terms energy: -166.426725 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -591.557384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.557384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693580 (E_RNA) where: Base-Base interactions energy: -433.140 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.046 local terms energy: -158.508022 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.128 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -590.975974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.975974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.293867 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.000 local terms energy: -151.903755 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -579.384195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.384195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777002 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.006 local terms energy: -141.919688 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.430 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -572.156584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.156584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071340 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.003 local terms energy: -149.771609 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -580.718499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.394245 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.001 local terms energy: -152.128498 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -555.166288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.570275 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.001 local terms energy: -140.533576 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -555.937442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.937442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.385393 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.002 local terms energy: -144.028767 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -538.905237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.905237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.427262 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.001 local terms energy: -140.653209 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -612.364720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.364720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642115 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.171 local terms energy: -173.828905 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -606.763624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.928578 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.000 local terms energy: -169.144886 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.454 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -599.333422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.511313 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.041 local terms energy: -162.192870 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -596.675905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045422 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.000 local terms energy: -152.552173 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -583.933453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.317930 (E_RNA) where: Base-Base interactions energy: -422.769 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.211 local terms energy: -161.337160 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -576.850391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441402 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.413 local terms energy: -150.187743 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -571.717744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197744 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.001 local terms energy: -144.123993 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -561.827545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.379543 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.002 local terms energy: -146.487954 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -48.532 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: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -558.575747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.136254 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.250 local terms energy: -148.058872 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -47.749 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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -541.373600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.373600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.622215 (E_RNA) where: Base-Base interactions energy: -401.927 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.009 local terms energy: -139.685972 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -611.441091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.441091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.543966 (E_RNA) where: Base-Base interactions energy: -442.035 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.008 local terms energy: -169.500857 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.988 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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -604.992843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.992843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.160973 (E_RNA) where: Base-Base interactions energy: -446.415 where: short stacking energy: -177.823 Base-Backbone interact. energy: -0.000 local terms energy: -158.745290 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -598.326128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.326128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.595269 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.004 local terms energy: -162.486950 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -51.207 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -592.341041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.806721 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.002 local terms energy: -156.896322 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -586.929176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.929176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268343 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.588 local terms energy: -158.942066 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -583.424336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.424336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494164 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.312 local terms energy: -156.619762 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.852 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: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -564.296732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.296732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.497679 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.002 local terms energy: -146.086900 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -47.356 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -564.311350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.311350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908469 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.030 local terms energy: -147.189943 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -554.035904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.035904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.140972 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -148.558 Base-Backbone interact. energy: -0.001 local terms energy: -145.586973 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -44.372 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -544.550186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.290168 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.001 local terms energy: -148.258254 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -599.301811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.372584 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.219 local terms energy: -155.953171 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -603.609530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.824221 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -173.808 Base-Backbone interact. energy: -0.001 local terms energy: -163.926343 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -603.878894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.878894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054908 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.000 local terms energy: -162.411747 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -592.887841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.887841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.157096 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.001 local terms energy: -158.022624 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -588.943915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046920 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.000 local terms energy: -146.359521 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -49.734 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -578.944205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419906 (E_RNA) where: Base-Base interactions energy: -422.771 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.001 local terms energy: -156.648153 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.056 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -576.417663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.417663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810935 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.000 local terms energy: -158.176498 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -559.527200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.527200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.875323 (E_RNA) where: Base-Base interactions energy: -409.523 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.002 local terms energy: -150.349707 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -559.242427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.242427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193001 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.001 local terms energy: -141.725614 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -51.110 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: 408 Temperature: 1.350000 Total energy: -553.358522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.358522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.565606 (E_RNA) where: Base-Base interactions energy: -413.226 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.008 local terms energy: -140.331547 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -605.158097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.158097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200962 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.001 local terms energy: -167.808557 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -50.718 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: 409 Temperature: 0.950000 Total energy: -598.090776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556644 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.002 local terms energy: -162.273212 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -596.290857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.653674 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.001 local terms energy: -160.050952 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -597.259690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.259690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.621489 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.002 local terms energy: -162.462757 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -589.783487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.023399 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.124 local terms energy: -152.995598 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -51.465 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -565.814893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.814893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221721 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.004 local terms energy: -144.571755 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -575.982636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.982636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283645 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.001 local terms energy: -146.624097 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -561.008098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.008098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510434 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.169 local terms energy: -143.449442 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -548.711427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.711427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088818 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.002 local terms energy: -132.046145 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -557.106154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.556484 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.002 local terms energy: -143.528530 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.450 (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: 410 Temperature: 0.900000 Total energy: -607.833760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.833760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110415 (E_RNA) where: Base-Base interactions energy: -445.950 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.122 local terms energy: -162.038653 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -607.259399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.259399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.422242 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.001 local terms energy: -165.144372 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -598.183806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369741 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.001 local terms energy: -170.689160 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -50.969 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -596.491975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534254 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.002 local terms energy: -161.775565 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -578.458289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775056 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.056 local terms energy: -156.044791 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -583.478868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.869970 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.009 local terms energy: -164.381824 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.606 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: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -580.256685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.256685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776935 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.160 local terms energy: -155.901862 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -569.185713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.412777 (E_RNA) where: Base-Base interactions energy: -423.847 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.289 local terms energy: -145.276787 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -550.952812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.952812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.351169 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.005 local terms energy: -139.095884 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -560.639357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.639357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951306 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.005 local terms energy: -151.441240 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -604.604712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.604712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.867760 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.001 local terms energy: -162.978296 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -48.690 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -606.796878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.796878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.093405 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.002 local terms energy: -166.299925 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -594.159596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.406752 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.001 local terms energy: -154.623103 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -584.945561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.945561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.335592 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.005 local terms energy: -145.528977 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.871 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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -585.474080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033280 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.157 local terms energy: -161.483721 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -576.197686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.197686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293891 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -158.086 Base-Backbone interact. energy: 0.031 local terms energy: -159.448119 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -48.904 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -575.124696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.124696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.438280 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.003 local terms energy: -154.047542 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.381 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -561.000481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.712254 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.284 local terms energy: -142.461482 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -559.250137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.250137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340689 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.004 local terms energy: -141.821902 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -547.796960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.796960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.166843 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -157.184 Base-Backbone interact. energy: 0.108 local terms energy: -134.928042 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -612.600040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.600040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.737791 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.001 local terms energy: -171.541338 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.533 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: 412 Temperature: 0.950000 Total energy: -609.695696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.695696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.022973 (E_RNA) where: Base-Base interactions energy: -444.294 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.633 local terms energy: -165.096421 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -596.055436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431604 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -174.928 Base-Backbone interact. energy: -0.002 local terms energy: -153.280259 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -592.820305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.820305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001310 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.082 local terms energy: -154.874164 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -590.575902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.761360 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.008 local terms energy: -153.930790 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -590.368555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.783474 (E_RNA) where: Base-Base interactions energy: -440.273 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.001 local terms energy: -150.509076 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -563.100497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.100497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450433 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.003 local terms energy: -148.762502 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -46.581 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: 412 Temperature: 1.250000 Total energy: -565.519120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.213393 (E_RNA) where: Base-Base interactions energy: -411.334 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.008 local terms energy: -154.871064 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -554.296529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.296529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.699892 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.336 local terms energy: -139.401297 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -556.387368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.837780 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.042 local terms energy: -139.672092 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -604.881250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.036634 (E_RNA) where: Base-Base interactions energy: -444.959 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.041 local terms energy: -160.036480 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -604.893929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.893929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.211493 (E_RNA) where: Base-Base interactions energy: -444.789 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.002 local terms energy: -160.420242 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -52.401 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -590.987428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.987428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.307146 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.003 local terms energy: -160.625170 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -594.374279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390349 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.003 local terms energy: -162.512940 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -53.023 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -592.914602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.914602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017242 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.001 local terms energy: -160.154234 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.562 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -581.637987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233516 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.123 local terms energy: -161.223835 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -560.233000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255152 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.068 local terms energy: -143.474741 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -568.233099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.233099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696764 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.122 local terms energy: -155.429416 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -550.596689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.596689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052077 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.001 local terms energy: -145.185915 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -547.228609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520921 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.289 local terms energy: -137.595967 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -613.706482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.706482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.890654 (E_RNA) where: Base-Base interactions energy: -449.653 where: short stacking energy: -176.500 Base-Backbone interact. energy: -0.002 local terms energy: -164.235784 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -53.510 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: 414 Temperature: 0.950000 Total energy: -602.736243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.818875 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.001 local terms energy: -163.541706 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -603.775261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.775261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.957285 (E_RNA) where: Base-Base interactions energy: -446.450 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.045 local terms energy: -157.462839 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -52.624 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -590.971526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425598 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.001 local terms energy: -162.798487 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -590.515136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739132 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.454 local terms energy: -158.749214 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.355 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: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -568.583944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.583944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.897440 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.003 local terms energy: -139.613136 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -47.847 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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -562.807982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.807982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083404 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.632 local terms energy: -143.635010 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -47.662 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -572.781240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.031515 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.001 local terms energy: -151.486190 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.459 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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -538.563374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.563374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.144348 (E_RNA) where: Base-Base interactions energy: -405.090 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.010 local terms energy: -134.044224 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -538.180058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.406588 (E_RNA) where: Base-Base interactions energy: -398.859 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.244 local terms energy: -141.075757 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.025391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.025391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.316526 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.002 local terms energy: -160.748176 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -610.222968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.539617 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.160 local terms energy: -171.574927 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -52.416 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: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -596.673028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962655 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.001 local terms energy: -161.932232 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.504 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: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -603.280817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.280817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629876 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.001 local terms energy: -168.372955 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -590.098212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.098212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.593162 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.122 local terms energy: -148.073108 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -571.279695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.406560 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.001 local terms energy: -149.104731 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -570.820460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.912711 (E_RNA) where: Base-Base interactions energy: -431.269 where: short stacking energy: -163.699 Base-Backbone interact. energy: 1.161 local terms energy: -140.804680 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -576.195458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.195458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577418 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -160.676 Base-Backbone interact. energy: 0.135 local terms energy: -150.175487 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -50.077 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -552.561983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.561983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215670 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.588 local terms energy: -141.728015 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -47.970 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -532.329829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.329829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.190756 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.871 local terms energy: -136.512884 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -608.242823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.242823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.393997 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.001 local terms energy: -167.890667 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -601.557453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.557453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850185 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.122 local terms energy: -161.286290 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -600.382600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.382600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.556749 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.001 local terms energy: -157.967161 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -585.095321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494299 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.004 local terms energy: -154.522835 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -588.835989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316526 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.001 local terms energy: -163.711472 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.808 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -581.737373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916557 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.001 local terms energy: -151.726184 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.959 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -556.599325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.599325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.836552 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.002 local terms energy: -144.410013 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -572.815385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.417469 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.000 local terms energy: -150.165321 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -532.809498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.809498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261639 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.383 local terms energy: -131.474891 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -546.441971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.441971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650642 (E_RNA) where: Base-Base interactions energy: -411.953 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.002 local terms energy: -134.696492 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -46.960 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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -614.041677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.041677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.483627 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.004 local terms energy: -173.248894 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -51.071 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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -605.081537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202104 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.029 local terms energy: -163.876660 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.057 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: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -599.264170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.264170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506309 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.000 local terms energy: -165.183932 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -600.533976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839012 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.001 local terms energy: -158.085369 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -575.286776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370115 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -145.264302 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.331 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: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -578.740334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157179 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.006 local terms energy: -155.728456 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -561.594754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.786568 (E_RNA) where: Base-Base interactions energy: -410.674 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.009 local terms energy: -151.165767 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -560.029790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.029790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.580204 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.042 local terms energy: -152.089905 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -532.083186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.256309 (E_RNA) where: Base-Base interactions energy: -389.428 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.246 local terms energy: -142.582259 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -45.798 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: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -544.704936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.704936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951739 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.303 local terms energy: -135.746576 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -605.833460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.833460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.991839 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.000 local terms energy: -168.723793 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.301 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -604.254442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.254442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.293094 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -165.342 Base-Backbone interact. energy: 0.855 local terms energy: -166.012923 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.501 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: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -606.405239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.405239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.451588 (E_RNA) where: Base-Base interactions energy: -444.641 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.001 local terms energy: -161.809640 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -602.454744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.454744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.715896 (E_RNA) where: Base-Base interactions energy: -437.562 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.001 local terms energy: -165.152502 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -584.556810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.556810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023472 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.280 local terms energy: -157.013141 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -577.146787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783907 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.001 local terms energy: -160.532109 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -565.314519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264866 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.245 local terms energy: -143.185257 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -561.861880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.861880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433817 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -158.970 Base-Backbone interact. energy: 0.032 local terms energy: -149.910522 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -569.608083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.608083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745364 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.001 local terms energy: -140.850078 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -47.380 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -553.865216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.865216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.146202 (E_RNA) where: Base-Base interactions energy: -410.084 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.001 local terms energy: -144.060840 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.748 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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -604.687584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.687584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878974 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.041 local terms energy: -161.941103 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -50.506 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -600.040510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.040510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163339 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.002 local terms energy: -161.055031 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -596.970063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.970063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095962 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.001 local terms energy: -166.468277 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -595.701868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.701868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793228 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.001 local terms energy: -159.433298 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -590.934168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.934168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261305 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.000 local terms energy: -160.057258 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.596 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: 419 Temperature: 1.150000 Total energy: -582.947483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.947483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186924 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.122 local terms energy: -156.812611 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -568.494565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.961133 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.014 local terms energy: -145.143183 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -554.115486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.115486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316269 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -158.556 Base-Backbone interact. energy: 0.658 local terms energy: -141.356708 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -540.740006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.318735 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.044 local terms energy: -142.391035 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -547.242882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.242882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.413187 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.001 local terms energy: -133.016983 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -46.505 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: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -613.856357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.856357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.024649 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.002 local terms energy: -167.059875 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -52.136 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: 420 Temperature: 0.950000 Total energy: -600.217910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457216 (E_RNA) where: Base-Base interactions energy: -440.622 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.001 local terms energy: -159.834314 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -597.480731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516865 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.609 local terms energy: -164.383252 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.012 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -590.960292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.457572 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.314 local terms energy: -158.842810 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -580.051342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.051342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372559 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.002 local terms energy: -154.562821 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -581.612123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.864964 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.001 local terms energy: -156.101789 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -563.060568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.060568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494639 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.067 local terms energy: -148.965338 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -569.813008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.813008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.344355 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.001 local terms energy: -155.497474 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.099 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -553.954419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.954419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149652 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.003 local terms energy: -139.472662 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -541.870644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.870644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.445338 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -151.590 Base-Backbone interact. energy: 0.248 local terms energy: -136.787137 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -44.681 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: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.140350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.140350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.371098 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.156 local terms energy: -167.825833 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -606.982762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388365 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.007 local terms energy: -172.273473 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -600.159049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.159049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272572 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.042 local terms energy: -159.385800 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -592.994881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.994881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079320 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -166.470 Base-Backbone interact. energy: 0.690 local terms energy: -158.658423 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -48.564 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: 421 Temperature: 1.100000 Total energy: -592.299135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.299135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564616 (E_RNA) where: Base-Base interactions energy: -435.693 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.002 local terms energy: -157.190207 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -571.680319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.680319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302171 (E_RNA) where: Base-Base interactions energy: -427.756 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.001 local terms energy: -144.544553 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -48.857 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -555.353714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.353714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.809967 (E_RNA) where: Base-Base interactions energy: -409.431 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.008 local terms energy: -146.371233 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -50.757 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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -573.168226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.168226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.285905 (E_RNA) where: Base-Base interactions energy: -427.974 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.367 local terms energy: -144.944712 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.086 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -561.786212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.786212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150813 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.001 local terms energy: -142.788744 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -560.839388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.250524 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -165.463 Base-Backbone interact. energy: 0.210 local terms energy: -144.091042 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -45.257 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -621.309182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.309182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.520496 (E_RNA) where: Base-Base interactions energy: -456.805 where: short stacking energy: -174.734 Base-Backbone interact. energy: -0.001 local terms energy: -164.714986 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -600.811857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.811857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042128 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.000 local terms energy: -170.550974 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -595.849511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013151 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.042 local terms energy: -152.600464 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -577.104238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.372670 (E_RNA) where: Base-Base interactions energy: -432.205 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.519 local terms energy: -144.649198 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -580.176262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.176262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541150 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.156 local terms energy: -147.505795 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -575.599255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.599255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947655 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.243 local terms energy: -161.766035 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -561.241119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.241119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.459662 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.042 local terms energy: -143.699490 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -562.693710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.693710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.109680 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.003 local terms energy: -145.704166 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -49.431 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -557.597259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.164742 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.122 local terms energy: -144.964025 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -542.028484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.028484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874700 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.003 local terms energy: -140.143779 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -44.588 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -614.480175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.480175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.658522 (E_RNA) where: Base-Base interactions energy: -450.536 where: short stacking energy: -177.366 Base-Backbone interact. energy: -0.239 local terms energy: -163.882980 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -602.099658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.099658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.317210 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.041 local terms energy: -162.562288 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.472 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -595.809173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061101 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.001 local terms energy: -154.141169 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -573.086285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.086285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168964 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.004 local terms energy: -146.817774 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -577.726633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.726633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.894798 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.001 local terms energy: -144.642422 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -576.401161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752195 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.127 local terms energy: -159.741873 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.599 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: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -580.438044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.800318 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.001 local terms energy: -155.786877 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -559.554949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.616963 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.049 local terms energy: -140.716257 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -555.734748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.913843 (E_RNA) where: Base-Base interactions energy: -414.533 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.002 local terms energy: -141.379108 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -533.486452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.486452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.226907 (E_RNA) where: Base-Base interactions energy: -402.646 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.008 local terms energy: -132.567387 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -612.580304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.580304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.761651 (E_RNA) where: Base-Base interactions energy: -443.809 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.002 local terms energy: -168.950911 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -47.899 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: 424 Temperature: 0.950000 Total energy: -607.226776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.226776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595565 (E_RNA) where: Base-Base interactions energy: -448.308 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.007 local terms energy: -159.280901 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -602.196880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.355282 (E_RNA) where: Base-Base interactions energy: -439.546 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.000 local terms energy: -162.808656 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -51.966 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -579.366830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.468594 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.002 local terms energy: -155.792173 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -584.761059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857681 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.031 local terms energy: -155.928395 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -571.637098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.831660 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.018 local terms energy: -142.388252 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -48.718 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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -576.718750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353754 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.007 local terms energy: -150.621130 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -567.280415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.280415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.690391 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.988 local terms energy: -158.746415 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -558.748056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.748056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.064547 (E_RNA) where: Base-Base interactions energy: -419.341 where: short stacking energy: -155.197 Base-Backbone interact. energy: 0.855 local terms energy: -140.578780 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -550.538346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698838 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.007 local terms energy: -145.533779 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -47.352 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -602.092676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.092676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.137250 (E_RNA) where: Base-Base interactions energy: -442.995 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.003 local terms energy: -161.274203 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -604.956370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.956370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094896 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.004 local terms energy: -164.149510 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -594.697855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.116805 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.292 local terms energy: -163.647380 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -582.576506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.576506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972721 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.007 local terms energy: -154.589259 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -582.292008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.531098 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.005 local terms energy: -152.321961 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -49.627 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -578.236575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.236575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.522483 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.124 local terms energy: -153.635082 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.631 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: 425 Temperature: 1.200000 Total energy: -569.631883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686819 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.001 local terms energy: -150.035582 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -574.924984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.924984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458209 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.001 local terms energy: -154.471893 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -549.907238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.907238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144088 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -160.307 Base-Backbone interact. energy: 0.142 local terms energy: -131.791458 where: bonds (distance) C4'-P energy: -7.334 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -544.692999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.223932 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.006 local terms energy: -139.189727 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -48.270 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: 426 Temperature: 0.900000 Total energy: -604.018762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.018762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163876 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.002 local terms energy: -165.535949 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -51.743 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: 426 Temperature: 0.950000 Total energy: -596.823087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.913227 (E_RNA) where: Base-Base interactions energy: -449.382 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.003 local terms energy: -147.596191 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.090 (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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -590.300082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.300082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367070 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.122 local terms energy: -161.143645 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.193 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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -583.790354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307776 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.000 local terms energy: -152.322105 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.164 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -583.564169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077931 (E_RNA) where: Base-Base interactions energy: -436.851 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.007 local terms energy: -147.219413 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.591 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -574.829609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.829609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.202020 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.491 local terms energy: -148.403110 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -561.874326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.874326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.070116 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.001 local terms energy: -138.253285 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -46.887 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: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -565.673659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.673659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371343 (E_RNA) where: Base-Base interactions energy: -409.237 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.122 local terms energy: -157.012607 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -556.734671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.734671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.976368 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.048 local terms energy: -152.494818 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.068 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -551.531159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.531159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.948485 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.001 local terms energy: -146.956070 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -606.011023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293676 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.023 local terms energy: -169.469738 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -48.248 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -592.313456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481863 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.178 local terms energy: -156.355590 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -597.289364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.548167 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.026 local terms energy: -160.153254 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -51.664 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: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -591.444931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599933 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.192 local terms energy: -155.054208 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -49.748 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: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -582.411310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.411310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552185 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.003 local terms energy: -152.231775 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -573.609177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.609177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.878861 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.008 local terms energy: -141.860623 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.037 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -555.562456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.729527 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.001 local terms energy: -136.340644 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -49.474 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: 427 Temperature: 1.250000 Total energy: -565.358891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.358891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600402 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.005 local terms energy: -135.104284 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -46.984 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -560.210608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.666173 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.003 local terms energy: -134.022537 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -551.567344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.567344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878547 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.001 local terms energy: -145.127995 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -610.167953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.167953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.414119 (E_RNA) where: Base-Base interactions energy: -449.823 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.042 local terms energy: -160.548978 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -50.247 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -603.459422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.459422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.584925 (E_RNA) where: Base-Base interactions energy: -441.915 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.001 local terms energy: -161.669796 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -579.732910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.221663 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.052 local terms energy: -152.537875 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.544 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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -589.762413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.102492 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.004 local terms energy: -154.587771 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -575.471143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.682702 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.004 local terms energy: -145.758711 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.588 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -587.366407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685292 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.001 local terms energy: -156.188560 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -552.387259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.387259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.939645 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.008 local terms energy: -142.847951 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -557.454675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.454675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612919 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.002 local terms energy: -137.234746 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -566.248521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.248521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.558496 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.001 local terms energy: -138.739529 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -552.744904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.987572 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.004 local terms energy: -137.394236 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -49.262 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: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -615.612498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.612498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.621444 (E_RNA) where: Base-Base interactions energy: -451.654 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.001 local terms energy: -163.967056 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -587.437809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627999 (E_RNA) where: Base-Base interactions energy: -439.012 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.158 local terms energy: -148.458012 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -47.135 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -592.078381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.078381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457663 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.011 local terms energy: -163.377884 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -594.659101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.888805 (E_RNA) where: Base-Base interactions energy: -440.196 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.022 local terms energy: -154.670972 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -582.337081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489789 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.001 local terms energy: -156.850409 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -46.143 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -555.048773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.048773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.743540 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.366 local terms energy: -138.382447 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -578.639608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.639608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814569 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -160.860 Base-Backbone interact. energy: 0.051 local terms energy: -159.312422 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -50.520 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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -559.698076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.213689 (E_RNA) where: Base-Base interactions energy: -414.917 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.608 local terms energy: -144.688167 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -46.415 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -564.158837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279551 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.003 local terms energy: -151.111010 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.935 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -556.536984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.536984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.678633 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.001 local terms energy: -140.953717 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.511 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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -614.815694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.815694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.395122 (E_RNA) where: Base-Base interactions energy: -448.108 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.001 local terms energy: -167.286384 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -589.345648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.345648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.757487 (E_RNA) where: Base-Base interactions energy: -441.471 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.001 local terms energy: -148.285405 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.956098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.956098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385801 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.363 local terms energy: -157.957606 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -588.320877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416755 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.006 local terms energy: -166.112443 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -574.547549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.056270 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.007 local terms energy: -148.082918 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -569.537808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.537808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997371 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.001 local terms energy: -156.297719 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -575.768914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.768914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.995777 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.484 local terms energy: -149.034315 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -556.009392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.686399 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -158.042 Base-Backbone interact. energy: 0.497 local terms energy: -147.434862 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.085 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -559.882432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.472842 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.575 local terms energy: -143.552346 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -553.828173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304595 (E_RNA) where: Base-Base interactions energy: -412.077 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.289 local terms energy: -141.938503 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -618.833953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.833953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.966169 (E_RNA) where: Base-Base interactions energy: -451.295 where: short stacking energy: -176.197 Base-Backbone interact. energy: -0.001 local terms energy: -168.008475 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -615.554027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.554027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.777482 (E_RNA) where: Base-Base interactions energy: -447.083 where: short stacking energy: -175.228 Base-Backbone interact. energy: -0.001 local terms energy: -168.693817 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -590.074252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.074252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197545 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.008 local terms energy: -155.192100 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -50.656 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: 431 Temperature: 1.050000 Total energy: -581.064091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.064091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434383 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.289 local terms energy: -152.440257 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -580.893513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.418582 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.002 local terms energy: -154.057303 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -574.117850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790192 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.000 local terms energy: -159.714972 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -573.679284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.679284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968807 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.011 local terms energy: -141.724857 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -571.655696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.945214 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.002 local terms energy: -153.750845 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.053 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -546.126630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.484258 (E_RNA) where: Base-Base interactions energy: -409.996 where: short stacking energy: -157.250 Base-Backbone interact. energy: 0.790 local terms energy: -137.279026 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -556.034813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.034813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.311219 (E_RNA) where: Base-Base interactions energy: -416.291 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.003 local terms energy: -141.051372 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -610.252640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.252640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.708595 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.242 local terms energy: -166.622188 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -52.157 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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -609.878401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.878401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.134205 (E_RNA) where: Base-Base interactions energy: -445.934 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.199516 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -52.095 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: 432 Temperature: 1.000000 Total energy: -591.608253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.789649 (E_RNA) where: Base-Base interactions energy: -435.240 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.001 local terms energy: -156.547944 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -583.778220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.778220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928890 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.003 local terms energy: -151.994367 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -586.274538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508516 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.001 local terms energy: -156.532676 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -578.643887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.863433 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.157 local terms energy: -146.351938 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -574.798383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.798383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084786 (E_RNA) where: Base-Base interactions energy: -423.028 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.292 local terms energy: -151.764908 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -562.368198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980961 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.174 local terms energy: -142.889007 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -561.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.980808 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.001 local terms energy: -143.459009 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -552.085875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.085875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.542072 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.575 local terms energy: -137.407663 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -619.150773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.150773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.223960 (E_RNA) where: Base-Base interactions energy: -450.412 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.001 local terms energy: -168.810905 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.417 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -598.743855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.743855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842531 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.000 local terms energy: -160.395245 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -603.620187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.845024 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.001 local terms energy: -171.310131 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -51.340 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -587.284672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.284672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987413 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -158.392128 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -583.749505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343351 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.001 local terms energy: -165.020311 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -578.585178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.585178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829205 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.001 local terms energy: -151.540273 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.252 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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -558.713204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794617 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.072 local terms energy: -127.788230 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -47.865 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -571.762487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.762487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125440 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.291 local terms energy: -147.251095 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -560.089803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.089803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.536413 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.002 local terms energy: -155.420891 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -546.111997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.111997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956930 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.008 local terms energy: -135.196271 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -613.784612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.784612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.976956 (E_RNA) where: Base-Base interactions energy: -447.501 where: short stacking energy: -177.336 Base-Backbone interact. energy: -0.003 local terms energy: -166.472980 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.000746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.359527 (E_RNA) where: Base-Base interactions energy: -439.503 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.001 local terms energy: -160.855787 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -599.699588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.845826 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.010 local terms energy: -163.817212 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -594.690165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784533 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.004 local terms energy: -155.591143 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -590.346821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.554410 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.002 local terms energy: -156.125317 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -51.478 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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -570.295051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727706 (E_RNA) where: Base-Base interactions energy: -423.084 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.002 local terms energy: -147.642064 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -563.952731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.118742 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -157.732 Base-Backbone interact. energy: 0.395 local terms energy: -140.231756 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -562.387001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.387001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.846055 (E_RNA) where: Base-Base interactions energy: -414.937 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.039 local terms energy: -147.870075 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -544.523586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.523586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189875 (E_RNA) where: Base-Base interactions energy: -408.131 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.002 local terms energy: -137.056185 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -48.580 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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -553.673243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.673243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509526 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.002 local terms energy: -141.965398 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -49.001 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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -600.140369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.140369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.364247 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.122 local terms energy: -158.955869 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.952 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -607.819010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.819010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.025752 (E_RNA) where: Base-Base interactions energy: -447.776 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.246 local terms energy: -160.058572 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -597.266475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.266475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814451 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.281 local terms energy: -164.124689 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -589.598995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017552 (E_RNA) where: Base-Base interactions energy: -426.785 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.001 local terms energy: -163.231812 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -52.170 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -583.518799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.573845 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.305994 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.417 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -585.846443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.846443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199587 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.001 local terms energy: -154.564258 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -569.323240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.323240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623310 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.006 local terms energy: -149.072659 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -573.197938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.197938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801830 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.124 local terms energy: -154.554099 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -547.292976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870966 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.001 local terms energy: -140.024053 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -552.811520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.811520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.432045 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -158.408 Base-Backbone interact. energy: 0.244 local terms energy: -135.982587 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -46.763 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: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.423607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541782 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.002 local terms energy: -164.438691 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -49.069 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -596.278589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.513801 (E_RNA) where: Base-Base interactions energy: -444.495 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.001 local terms energy: -152.017376 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.744 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: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -600.150225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.325034 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.000 local terms energy: -156.638548 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -590.778485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198910 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.005 local terms energy: -164.046320 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -592.553383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.894147 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.000 local terms energy: -155.664488 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -564.840403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.078556 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.001 local terms energy: -145.915604 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -48.776 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: 436 Temperature: 1.200000 Total energy: -560.898303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.898303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594416 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.013 local terms energy: -154.660248 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -556.790137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.790137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.401894 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.008 local terms energy: -159.099088 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -559.021818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.021818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.368269 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.002 local terms energy: -142.956053 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -48.600 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: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -536.890999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.383385 (E_RNA) where: Base-Base interactions energy: -396.077 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.299 local terms energy: -142.007307 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -599.217853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.217853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.576340 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.003 local terms energy: -165.196481 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -603.013189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148732 (E_RNA) where: Base-Base interactions energy: -445.680 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.001 local terms energy: -157.467702 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.379 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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -589.719761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.881549 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.001 local terms energy: -152.607117 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -586.472178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.472178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.640767 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.002 local terms energy: -156.264283 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.597 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: 437 Temperature: 1.100000 Total energy: -578.040666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.123336 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.002 local terms energy: -143.087765 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.570 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: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -575.262840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.262840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725181 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.016 local terms energy: -139.388821 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -50.443 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -565.584905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.584905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756881 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.002 local terms energy: -152.196430 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.118 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -556.830717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.830717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983532 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.005 local terms energy: -142.053500 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -560.065879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.602349 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.578 local terms energy: -145.574769 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -552.304480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.304480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.553159 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.003 local terms energy: -138.149248 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.447 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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -611.287096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.526446 (E_RNA) where: Base-Base interactions energy: -447.142 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.122 local terms energy: -164.261956 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.706 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -595.817041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.817041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190377 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.001 local terms energy: -157.722956 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -589.880737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.880737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016098 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.001 local terms energy: -155.343356 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.671 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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -590.438125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.438125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.786896 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.018 local terms energy: -162.715937 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -582.939860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050668 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.043 local terms energy: -149.255663 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -52.830 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: 438 Temperature: 1.150000 Total energy: -586.386295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.386295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859510 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.001 local terms energy: -158.265939 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -570.492584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723879 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.248 local terms energy: -153.853519 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.122 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -561.125916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548723 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.127 local terms energy: -140.554615 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -561.915669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.915669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345409 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.048 local terms energy: -140.923639 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.147 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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -560.885930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603695 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -160.624 Base-Backbone interact. energy: 0.713 local terms energy: -141.863679 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -609.109818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.109818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.272092 (E_RNA) where: Base-Base interactions energy: -448.393 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.001 local terms energy: -160.878183 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -590.222044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.222044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335268 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.007 local terms energy: -157.707048 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -591.672856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.976576 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.001 local terms energy: -153.664462 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -578.636335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904065 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.001 local terms energy: -143.571927 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -584.936434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665012 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.002 local terms energy: -152.398096 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -570.146714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.146714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.261187 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.018 local terms energy: -149.384398 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -565.328278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.038083 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.003 local terms energy: -153.077297 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -51.515 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: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -560.833246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.833246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.123876 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.002 local terms energy: -139.461095 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -548.086182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.086182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688694 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.003 local terms energy: -135.951897 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -537.702902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.115630 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.241 local terms energy: -136.207099 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -605.949281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.046204 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -174.476 Base-Backbone interact. energy: -0.022 local terms energy: -159.979118 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -598.016728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.016728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.150629 (E_RNA) where: Base-Base interactions energy: -449.891 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.043 local terms energy: -148.216821 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.647 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -587.515455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739973 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.042 local terms energy: -154.556898 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -586.730172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.730172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856980 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.127 local terms energy: -144.744299 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -585.113992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.232970 (E_RNA) where: Base-Base interactions energy: -427.115 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.051 local terms energy: -159.066379 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -572.884671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.884671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328580 (E_RNA) where: Base-Base interactions energy: -429.209 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.126 local terms energy: -143.993421 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -556.392972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074689 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.001 local terms energy: -143.348746 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -561.364198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.364198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.914279 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.007 local terms energy: -140.953229 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -51.244 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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -547.111457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.111457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.865112 (E_RNA) where: Base-Base interactions energy: -401.728 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.001 local terms energy: -146.135601 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.283 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: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -539.662252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.662252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217455 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.286 local terms energy: -133.233157 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -45.571 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: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -604.723221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.723221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.826509 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.016 local terms energy: -163.919108 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -52.361 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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -610.872827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.872827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203146 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.013 local terms energy: -169.834515 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -601.334592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.334592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.508452 (E_RNA) where: Base-Base interactions energy: -444.806 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.002 local terms energy: -156.700746 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -590.945297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.517324 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.002 local terms energy: -156.014366 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.700 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: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -568.360907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749073 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.000 local terms energy: -147.478605 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.213 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -570.271683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513764 (E_RNA) where: Base-Base interactions energy: -431.425 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.290 local terms energy: -138.798698 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -46.864 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: 441 Temperature: 1.200000 Total energy: -554.461497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411525 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.012 local terms energy: -140.880574 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -561.841891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.975852 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.005 local terms energy: -144.384468 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -563.069202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.069202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.190296 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.002 local terms energy: -141.864846 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -49.330 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -555.042194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.656376 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.096 local terms energy: -133.596722 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -606.147181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.147181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.279454 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -174.249 Base-Backbone interact. energy: -0.000 local terms energy: -162.617178 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -604.034427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.034427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.150937 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.010 local terms energy: -162.922781 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -592.420328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.420328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867764 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.281 local terms energy: -158.004601 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -586.693449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784817 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.005 local terms energy: -163.989549 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -578.395757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.859158 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.042 local terms energy: -152.286108 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.992 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: 442 Temperature: 1.150000 Total energy: -576.340991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574436 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.004 local terms energy: -152.721012 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -572.222949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.222949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.467265 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.124 local terms energy: -149.762128 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.456 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: 442 Temperature: 1.250000 Total energy: -559.438926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.862711 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.001 local terms energy: -142.423922 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -48.176 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: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -561.579195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.579195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.835915 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.001 local terms energy: -138.684845 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -47.158 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: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -536.118451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.118451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.094341 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.001 local terms energy: -136.863076 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -47.201 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -610.605478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.605478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.908234 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -174.465 Base-Backbone interact. energy: -0.331 local terms energy: -164.364862 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -608.827789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.827789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.290530 (E_RNA) where: Base-Base interactions energy: -446.499 where: short stacking energy: -176.228 Base-Backbone interact. energy: -0.001 local terms energy: -162.789739 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -595.422895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.422895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706580 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.003 local terms energy: -157.641284 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -577.426328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.426328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.756694 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.087 local terms energy: -150.513320 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -587.335748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855301 (E_RNA) where: Base-Base interactions energy: -422.565 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.290 local terms energy: -165.001027 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.523 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -578.382086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894729 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.295 local terms energy: -147.419305 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -50.501 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: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -568.123457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.261954 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.243 local terms energy: -149.887138 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -48.791 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: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -558.414510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.414510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.704117 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.003 local terms energy: -150.461585 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.974 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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -564.972331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.972331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.448310 (E_RNA) where: Base-Base interactions energy: -417.275 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.865 local terms energy: -147.308665 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -533.856069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.856069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061689 (E_RNA) where: Base-Base interactions energy: -399.068 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.453 local terms energy: -134.540653 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -47.028 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -612.783213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.783213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.898278 (E_RNA) where: Base-Base interactions energy: -449.174 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.008 local terms energy: -163.716173 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -50.589 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -607.884875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.884875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982694 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.003 local terms energy: -167.339370 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.950 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: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -591.595783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.595783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918775 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.003 local terms energy: -158.871530 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -579.404676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586076 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.002 local terms energy: -145.725618 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -576.498563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.498563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863440 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.002 local terms energy: -159.896009 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.544 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -583.495566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.495566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769370 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.589 local terms energy: -155.403639 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -572.228916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.838908 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.163 local terms energy: -154.638144 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -566.288031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.457692 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.010 local terms energy: -142.940183 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -47.555 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: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -537.516164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.616036 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.002 local terms energy: -128.487624 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -561.777856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.777856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.978977 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.001 local terms energy: -144.646325 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -52.059 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: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -605.992633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.992633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.184021 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.004 local terms energy: -163.444872 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -608.666764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.666764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.878236 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.005 local terms energy: -169.844128 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -51.240 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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -586.317357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.640064 (E_RNA) where: Base-Base interactions energy: -435.804 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.012 local terms energy: -150.824550 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -599.081653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.081653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.258357 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -174.872 Base-Backbone interact. energy: -0.001 local terms energy: -155.271886 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -574.679987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.679987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.894065 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.127 local terms energy: -150.398025 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -49.010 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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -586.541215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917277 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.002 local terms energy: -155.810587 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -573.885053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.885053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.391433 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.130 local terms energy: -151.526067 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -51.186 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: 445 Temperature: 1.250000 Total energy: -567.385904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.717545 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.123 local terms energy: -151.539201 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -535.336264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.336264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.257760 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.171 local terms energy: -137.785509 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -552.441677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.441677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.255450 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.002 local terms energy: -143.856082 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -611.245043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.245043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.346987 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.001 local terms energy: -166.310060 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -596.237328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.463127 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.124 local terms energy: -164.094882 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.801 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: 446 Temperature: 1.000000 Total energy: -579.213943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.213943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613012 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.631 local terms energy: -155.745073 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -588.940142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283203 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.002 local terms energy: -157.744175 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -581.942559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.942559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.085802 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.575 local terms energy: -152.969331 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -565.440822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.440822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619158 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -144.042 Base-Backbone interact. energy: -0.001 local terms energy: -157.781866 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -47.546 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -573.462372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.462372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704295 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.212 local terms energy: -151.995172 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.484 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: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -557.744021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.744021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.974251 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.001 local terms energy: -141.288000 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -549.143473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.143473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.404418 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.006 local terms energy: -138.699712 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.115 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: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -547.699901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.223293 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.047 local terms energy: -130.723270 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -621.541732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.541732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.097817 (E_RNA) where: Base-Base interactions energy: -444.514 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.002 local terms energy: -177.581968 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -51.205 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -594.471053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695804 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.004 local terms energy: -158.473015 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.699 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: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -586.629075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.993540 (E_RNA) where: Base-Base interactions energy: -433.637 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.164 local terms energy: -153.192935 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -589.078760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.078760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641339 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.280 local terms energy: -159.725663 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -580.004953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.004953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745702 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.130 local terms energy: -154.098079 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -573.448841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.448841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.628346 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.242 local terms energy: -142.000766 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -45.857 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: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -578.857635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.938181 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.009 local terms energy: -151.200643 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.676 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -563.491990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.491990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.084318 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.001 local terms energy: -148.044816 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -47.664 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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -540.887951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.865486 (E_RNA) where: Base-Base interactions energy: -403.196 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.007 local terms energy: -138.663118 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -45.426 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -546.667457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.803944 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.005 local terms energy: -134.270576 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.136 (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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -615.790180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.790180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.934219 (E_RNA) where: Base-Base interactions energy: -446.968 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.002 local terms energy: -168.963989 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -50.377 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: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -600.759202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.844566 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.001 local terms energy: -153.485796 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -51.235 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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -596.164888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.695006 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.001 local terms energy: -159.290463 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -594.560597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.560597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.737162 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.003 local terms energy: -161.185472 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -581.835207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.835207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995037 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.003 local terms energy: -158.170425 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.492 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -575.810756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191077 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.001 local terms energy: -150.951535 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.172 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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -577.033226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412912 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.002 local terms energy: -153.361512 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -546.562793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.142431 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.002 local terms energy: -133.289032 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -557.527613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649846 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.006 local terms energy: -141.575094 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -535.538983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.538983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.186648 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.029 local terms energy: -131.920699 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -44.706 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: 449 Temperature: 0.900000 Total energy: -616.359818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.359818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.520119 (E_RNA) where: Base-Base interactions energy: -447.775 where: short stacking energy: -174.430 Base-Backbone interact. energy: -0.217 local terms energy: -169.088213 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -596.755746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.755746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397501 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.006 local terms energy: -164.279638 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -598.655844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.655844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.794184 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.579 local terms energy: -167.634222 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -590.313117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.545749 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -167.684 Base-Backbone interact. energy: 0.337 local terms energy: -152.799902 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -46.455 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: 449 Temperature: 1.100000 Total energy: -565.125020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.125020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.615971 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.012 local terms energy: -150.806726 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -579.126429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.126429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.677992 (E_RNA) where: Base-Base interactions energy: -414.470 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.001 local terms energy: -165.206856 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -564.418792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.669738 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.003 local terms energy: -136.381432 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -555.737205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.737205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.134705 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.033 local terms energy: -141.188670 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -546.586987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.586987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.038238 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.005 local terms energy: -138.944866 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -542.456040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.456040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.828596 (E_RNA) where: Base-Base interactions energy: -401.566 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.002 local terms energy: -141.260547 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -48.508 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -617.442969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.442969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.563027 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.122 local terms energy: -170.038465 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.843 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: 450 Temperature: 0.950000 Total energy: -607.426881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.426881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619942 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.001 local terms energy: -163.053214 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -598.189271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.317749 (E_RNA) where: Base-Base interactions energy: -441.733 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.002 local terms energy: -156.583557 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.350 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -597.644335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.644335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791372 (E_RNA) where: Base-Base interactions energy: -435.209 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.000 local terms energy: -162.581870 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -584.188931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.464356 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.577 local terms energy: -148.445012 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -47.371 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: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -561.101572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.101572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286099 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.042 local terms energy: -136.017886 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -580.873764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.269169 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.000 local terms energy: -153.013717 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -553.721033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.950286 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.003 local terms energy: -135.630751 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -551.465986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.465986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810200 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.001 local terms energy: -137.480032 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -538.857857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.857857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264459 (E_RNA) where: Base-Base interactions energy: -398.028 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.004 local terms energy: -144.502222 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -608.696010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.967410 (E_RNA) where: Base-Base interactions energy: -442.391 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.002 local terms energy: -166.574530 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -611.252589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.252589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.564981 (E_RNA) where: Base-Base interactions energy: -440.480 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.041 local terms energy: -171.043904 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -599.250907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434795 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.123 local terms energy: -161.400130 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.039 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -594.444312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.444312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736425 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.631 local terms energy: -157.363522 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.139 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -583.068873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272803 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.006 local terms energy: -154.893102 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -51.060 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: 451 Temperature: 1.150000 Total energy: -583.753023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215239 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.004 local terms energy: -156.343394 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.164 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: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -562.991284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762166 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.240 local terms energy: -152.515529 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -557.163934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.163934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.443945 (E_RNA) where: Base-Base interactions energy: -406.464 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.028 local terms energy: -150.955339 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -543.110080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.110080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.959423 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.046 local terms energy: -140.255517 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -535.767384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180234 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.090 local terms energy: -146.502100 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -612.977296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.977296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.266384 (E_RNA) where: Base-Base interactions energy: -447.254 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.156 local terms energy: -167.068009 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -608.538648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.652423 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.010 local terms energy: -168.065574 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -49.711 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -602.805007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.805007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.778643 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -175.907 Base-Backbone interact. energy: -0.002 local terms energy: -165.139145 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.742 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -591.680539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.680539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888764 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.001 local terms energy: -153.014736 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.663 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -600.840729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.098713 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.001 local terms energy: -164.869610 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -569.290951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691654 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.002 local terms energy: -146.257498 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -579.716085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.716085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979733 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -166.362 Base-Backbone interact. energy: 0.286 local terms energy: -150.123008 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.286 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: 452 Temperature: 1.250000 Total energy: -557.431164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.607221 (E_RNA) where: Base-Base interactions energy: -413.888 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.004 local terms energy: -144.472021 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -547.690857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.690857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.335972 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.001 local terms energy: -143.506289 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -46.943 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -524.545615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.545615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.538303 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -147.424 Base-Backbone interact. energy: -0.003 local terms energy: -125.537528 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -610.314855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.314855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759547 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.001 local terms energy: -166.533351 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -607.978936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.978936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.331574 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -168.755590 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -597.753628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.753628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.900339 (E_RNA) where: Base-Base interactions energy: -441.391 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -156.508467 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.914 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -596.661920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.021649 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.041 local terms energy: -156.333381 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -577.985043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.985043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.341268 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.000 local terms energy: -148.907437 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -575.220116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.220116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.544590 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.043 local terms energy: -151.159972 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -579.462221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.462221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.064447 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -166.975 Base-Backbone interact. energy: 1.155 local terms energy: -149.487980 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -546.652905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.833866 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.064 local terms energy: -131.554086 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -556.028466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.671118 (E_RNA) where: Base-Base interactions energy: -412.478 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.077 local terms energy: -145.017824 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -521.183589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.183589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.769341 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.215 local terms energy: -126.995573 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -47.314 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -606.982317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.132526 (E_RNA) where: Base-Base interactions energy: -441.123 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.127 local terms energy: -166.191267 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -609.638529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.638529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.646219 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.001 local terms energy: -174.001181 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -49.195 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -593.089897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262505 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.001 local terms energy: -158.654811 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.542 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: 454 Temperature: 1.050000 Total energy: -593.287820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.287820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.457852 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.004 local terms energy: -156.493954 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -51.311 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -583.470098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.470098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.645123 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.002 local terms energy: -149.529337 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -585.663400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.663400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827629 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.161 local terms energy: -157.582232 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.708 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -570.003525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.745253 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.339 local terms energy: -152.926171 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -556.922187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.191339 (E_RNA) where: Base-Base interactions energy: -406.072 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.313 local terms energy: -150.806281 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -549.466257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.278496 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.006 local terms energy: -145.156779 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -529.110435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.110435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.513097 (E_RNA) where: Base-Base interactions energy: -400.719 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.123 local terms energy: -129.401059 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -600.273975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.552673 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.007 local terms energy: -163.196017 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -48.429 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: 455 Temperature: 0.950000 Total energy: -599.586995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.586995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652540 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.004 local terms energy: -163.984125 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -597.884070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.884070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188372 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.008 local terms energy: -155.188927 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -587.032625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.291838 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.002 local terms energy: -154.614648 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -614.982456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.982456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.137378 (E_RNA) where: Base-Base interactions energy: -447.890 where: short stacking energy: -177.258 Base-Backbone interact. energy: -0.000 local terms energy: -167.247043 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -52.424 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -574.531200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.724690 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.001 local terms energy: -148.422011 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -566.600566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.600566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841040 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.001 local terms energy: -137.628699 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -573.211669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.211669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722602 (E_RNA) where: Base-Base interactions energy: -428.804 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.001 local terms energy: -144.918316 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -47.825 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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -548.616769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.616769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.760490 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.001 local terms energy: -138.260727 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -46.728 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: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -530.590630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.590630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.906577 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.001 local terms energy: -130.564660 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -46.730 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: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -612.063645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.063645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362360 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.159 local terms energy: -166.381773 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -595.001619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261497 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.013 local terms energy: -164.086286 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.753 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -587.953446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085385 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.000 local terms energy: -155.250231 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -575.791583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.201417 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.001 local terms energy: -157.144401 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -584.913966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.913966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.017088 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.001 local terms energy: -159.524306 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -591.322558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.322558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666215 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -166.033 Base-Backbone interact. energy: 0.137 local terms energy: -160.548926 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -567.974737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.974737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344354 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.004 local terms energy: -142.038224 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -50.193 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -555.191196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.191196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.237708 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.216 local terms energy: -142.688365 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.935 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -540.105788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.105788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.483652 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.002 local terms energy: -141.634411 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -51.430 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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -543.081708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.081708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.650449 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.446 local terms energy: -126.821781 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -609.152142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.152142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.730392 (E_RNA) where: Base-Base interactions energy: -443.570 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.403 local terms energy: -165.757130 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -605.498203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.498203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520665 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.002 local terms energy: -158.233655 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -592.256686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481039 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.006 local terms energy: -154.650304 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -585.115944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410445 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.002 local terms energy: -151.618309 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -579.266395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296212 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.001 local terms energy: -147.317653 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.864 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: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -581.036293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.810520 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.247 local terms energy: -159.749565 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -570.543869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.927710 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.042 local terms energy: -147.520146 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -558.412679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.412679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624526 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.003 local terms energy: -142.901479 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -49.703 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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -548.872546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.872546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.686715 (E_RNA) where: Base-Base interactions energy: -411.337 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.001 local terms energy: -138.347986 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -554.610248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.610248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.765191 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.001 local terms energy: -141.580072 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -603.177880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.177880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.272589 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.002 local terms energy: -166.828603 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -602.838389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.196153 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -175.598 Base-Backbone interact. energy: -0.000 local terms energy: -156.745234 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -595.295250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.295250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580000 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.007 local terms energy: -161.214184 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -600.394333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.656143 (E_RNA) where: Base-Base interactions energy: -432.915 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.003 local terms energy: -167.738237 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.489 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: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -587.361361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578663 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.019 local terms energy: -154.263759 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.633709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.633709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.723163 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.007 local terms energy: -143.074598 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -564.404613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.404613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503794 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.003 local terms energy: -137.647531 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -570.117357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557385 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.001 local terms energy: -143.357320 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -563.658109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.658109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010964 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.001 local terms energy: -153.651619 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -541.702572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.702572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149801 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.126 local terms energy: -133.719384 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.779 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -596.161225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319134 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.003 local terms energy: -156.294967 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -46.713 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -600.511851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.511851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769297 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.015 local terms energy: -156.414903 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.138 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: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -598.889313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.889313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.017969 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.001 local terms energy: -158.278887 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.052 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: 459 Temperature: 1.050000 Total energy: -587.457740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727724 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.001 local terms energy: -161.331959 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -51.104 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -593.760416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137057 (E_RNA) where: Base-Base interactions energy: -442.563 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.004 local terms energy: -151.569780 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -51.922 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -581.751542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139552 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.821 local terms energy: -147.211177 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -47.046 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: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -555.297654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.297654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.531923 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.016 local terms energy: -134.539373 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -564.341471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.341471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.015209 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.001 local terms energy: -153.630088 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -562.337749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.337749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673402 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.044 local terms energy: -138.959242 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.193 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -539.781393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.781393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317385 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.587 local terms energy: -140.694123 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -598.671991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.671991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708530 (E_RNA) where: Base-Base interactions energy: -450.705 where: short stacking energy: -177.051 Base-Backbone interact. energy: -0.002 local terms energy: -148.001758 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.280 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -598.712273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.712273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.072935 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.001 local terms energy: -160.580304 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -589.112835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422809 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.000 local terms energy: -160.424743 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -589.034359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.249433 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.630 local terms energy: -162.257043 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -49.661 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: 460 Temperature: 1.100000 Total energy: -585.739313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.739313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897118 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.001 local terms energy: -153.893586 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -575.201366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474075 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.004 local terms energy: -152.200225 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -538.019518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.019518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.727945 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.100 local terms energy: -148.779408 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -45.011 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: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -552.451126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.628038 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.004 local terms energy: -139.792996 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -556.534261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.534261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.387835 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.321 local terms energy: -140.225623 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -538.732849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.732849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.397156 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.009 local terms energy: -126.662416 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -607.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.463086 (E_RNA) where: Base-Base interactions energy: -446.398 where: short stacking energy: -175.752 Base-Backbone interact. energy: -0.001 local terms energy: -161.369337 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -604.061727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.061727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282616 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.002 local terms energy: -170.295423 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.618 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -595.053734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.053734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508054 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -168.282 Base-Backbone interact. energy: 0.433 local terms energy: -161.137614 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -596.360596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.360596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.603851 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.239 local terms energy: -158.297631 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -583.596817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.596817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730490 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -166.456 Base-Backbone interact. energy: 1.104 local terms energy: -149.696253 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -49.502 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: 461 Temperature: 1.150000 Total energy: -570.570097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.570097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.979796 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.012 local terms energy: -140.696908 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -568.489408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.270448 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.005 local terms energy: -150.797227 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -49.039 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: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -572.362342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880960 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.006 local terms energy: -151.794255 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.060 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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -558.405153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.405153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.512557 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.042 local terms energy: -143.931163 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -556.185484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.185484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883146 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.054 local terms energy: -142.231598 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -606.630878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.630878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970641 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.001 local terms energy: -165.006474 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -602.771706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.771706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.038827 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.002 local terms energy: -164.413945 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -604.931195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.931195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.075284 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.013 local terms energy: -165.226779 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -585.147512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.394794 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.001 local terms energy: -150.935427 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -583.184541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.184541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.331298 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.000 local terms energy: -155.928853 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -588.371658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.371658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.854892 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.763 local terms energy: -153.791200 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -558.095827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.095827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.704326 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.003 local terms energy: -133.648464 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -562.535569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.535569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913140 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.239 local terms energy: -139.094059 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.343 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: 462 Temperature: 1.300000 Total energy: -563.399916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.399916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.661886 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.001 local terms energy: -141.897784 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.518 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -539.289402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.289402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.820353 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.006 local terms energy: -129.500341 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -608.714393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.714393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.071749 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.001 local terms energy: -168.452672 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.196 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -595.644623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.644623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792530 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.001 local terms energy: -159.210904 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.401 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: 463 Temperature: 1.000000 Total energy: -600.965411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.346761 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.239 local terms energy: -160.669999 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -586.192565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.192565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.441749 (E_RNA) where: Base-Base interactions energy: -432.115 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.575 local terms energy: -153.751900 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -580.419846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.804537 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.127 local terms energy: -153.713740 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -580.264493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529570 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.000 local terms energy: -155.706111 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.839 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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -577.677073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.074035 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.012 local terms energy: -156.089352 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -46.483 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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -561.403852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.403852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.558056 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.001 local terms energy: -149.314931 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -556.924460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.555618 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.001 local terms energy: -155.694255 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.195 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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -553.608735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878739 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.079 local terms energy: -144.529947 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -45.499 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -607.771426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.899258 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.001 local terms energy: -161.293578 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -597.516023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.516023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.966598 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.001 local terms energy: -159.053459 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.813 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: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -595.802444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.802444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.116659 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.002 local terms energy: -154.434775 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -579.379454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.379454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.696335 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.006 local terms energy: -159.349271 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -583.964968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.271047 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.001 local terms energy: -157.801545 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -579.549183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.549183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.679319 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.002 local terms energy: -148.109822 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -569.330972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.330972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.646335 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.589 local terms energy: -145.282480 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -564.521619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.521619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798450 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.008 local terms energy: -148.450129 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -542.417129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.417129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.619627 (E_RNA) where: Base-Base interactions energy: -395.501 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.001 local terms energy: -147.117169 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -547.549658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.229821 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.043 local terms energy: -135.638268 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -48.532 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: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -605.552398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.552398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.656805 (E_RNA) where: Base-Base interactions energy: -446.495 where: short stacking energy: -176.093 Base-Backbone interact. energy: 0.051 local terms energy: -159.212886 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -604.598894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.598894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.818307 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.001 local terms energy: -164.837269 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -50.811 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -596.375250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.375250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.623500 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.000 local terms energy: -155.002309 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.912 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -585.085904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349533 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.010 local terms energy: -154.321628 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -574.088420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.088420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758081 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.001 local terms energy: -148.404994 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -584.676169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871052 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.157 local terms energy: -157.665001 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -573.125363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.125363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640239 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.002 local terms energy: -160.761779 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -566.081605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.081605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590134 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.003 local terms energy: -149.950909 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.956 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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -555.311315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.311315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.862606 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.024 local terms energy: -142.099878 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -546.491206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.491206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.837801 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.021 local terms energy: -140.230700 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -606.417907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.459959 (E_RNA) where: Base-Base interactions energy: -446.517 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.239 local terms energy: -159.703389 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -596.492958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.755479 (E_RNA) where: Base-Base interactions energy: -439.371 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.005 local terms energy: -157.379961 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -594.520724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.520724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683361 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.001 local terms energy: -154.384628 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.281 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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -585.743273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.976788 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.002 local terms energy: -153.629365 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -51.431 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -593.457810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735186 (E_RNA) where: Base-Base interactions energy: -429.914 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.004 local terms energy: -163.818010 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -570.115936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.406151 (E_RNA) where: Base-Base interactions energy: -411.387 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.010 local terms energy: -159.008978 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -559.406987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.612030 (E_RNA) where: Base-Base interactions energy: -408.109 where: short stacking energy: -163.660 Base-Backbone interact. energy: -1.168 local terms energy: -150.412364 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -559.939016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.939016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441463 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.005 local terms energy: -142.451389 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -557.551773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.551773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741771 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.002 local terms energy: -133.128532 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -49.458 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -550.035272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.035272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.511875 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.093 local terms energy: -139.457744 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -599.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.122116 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.003 local terms energy: -161.069905 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -602.035386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.035386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.186854 (E_RNA) where: Base-Base interactions energy: -446.406 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.000 local terms energy: -155.780297 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -593.344729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.344729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.495328 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.019 local terms energy: -153.864173 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.838 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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -587.477528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643384 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.001 local terms energy: -161.646600 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -47.751 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: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -588.059330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.591329 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.158 local terms energy: -159.504386 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -49.349 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -568.108861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.108861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.341834 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.281 local terms energy: -149.617814 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -552.819164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.819164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.931316 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.009 local terms energy: -142.601929 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -48.711 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: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -561.661275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.934278 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.006 local terms energy: -137.630381 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -553.457647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817684 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.008 local terms energy: -133.453256 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -528.211516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.211516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.667477 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -146.275 Base-Backbone interact. energy: -0.072 local terms energy: -132.360129 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -602.912467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.912467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.109783 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.004 local terms energy: -156.186779 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -601.441306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.590013 (E_RNA) where: Base-Base interactions energy: -446.727 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.017 local terms energy: -154.846170 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.142 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: 468 Temperature: 1.000000 Total energy: -606.632755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.632755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.570136 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.002 local terms energy: -176.391665 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -586.373301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596859 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.003 local terms energy: -157.747421 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.690 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: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -582.139340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302674 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.041 local terms energy: -154.725305 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -566.174991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399585 (E_RNA) where: Base-Base interactions energy: -435.162 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.042 local terms energy: -131.194912 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -47.477 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -549.052412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.052412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687399 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.022 local terms energy: -144.281227 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -566.779779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.779779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232902 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.002 local terms energy: -149.023947 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -47.681 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -548.200697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.992081 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.001 local terms energy: -142.713916 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -543.049452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.245504 (E_RNA) where: Base-Base interactions energy: -398.993 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.476 local terms energy: -143.776746 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -609.867915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.867915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002739 (E_RNA) where: Base-Base interactions energy: -444.111 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.122 local terms energy: -165.769456 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.674 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: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -601.102168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.102168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.311146 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.002 local terms energy: -165.750860 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -596.067923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.067923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.644732 (E_RNA) where: Base-Base interactions energy: -444.879 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.001 local terms energy: -151.764853 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -47.745 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -589.759528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.759528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081884 (E_RNA) where: Base-Base interactions energy: -429.846 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.009 local terms energy: -160.304420 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -585.492237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.492237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788023 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.001 local terms energy: -152.129417 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.190 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: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -565.417865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.417865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.711085 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.006 local terms energy: -144.397803 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -559.486658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.486658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.637969 (E_RNA) where: Base-Base interactions energy: -424.599 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.124 local terms energy: -135.518645 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -557.799208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.056961 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.019 local terms energy: -142.208782 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -558.110167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.540050 (E_RNA) where: Base-Base interactions energy: -412.842 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.163 local terms energy: -145.534990 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -528.174891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.174891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.703623 (E_RNA) where: Base-Base interactions energy: -381.222 where: short stacking energy: -142.947 Base-Backbone interact. energy: -0.051 local terms energy: -147.430046 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -45.816 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: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -610.262959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.262959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.442710 (E_RNA) where: Base-Base interactions energy: -450.042 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.001 local terms energy: -160.527271 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -601.662795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.662795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801285 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.006 local terms energy: -163.325913 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.966 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -597.521320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.521320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.327521 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.007 local terms energy: -164.208034 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -592.896773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.494091 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.000 local terms energy: -161.396618 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -591.298819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381197 (E_RNA) where: Base-Base interactions energy: -439.640 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.137 local terms energy: -151.604350 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -566.766759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.766759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.880587 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.001 local terms energy: -133.124915 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -581.181735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.181735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354876 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.001 local terms energy: -163.633441 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -548.553333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.553333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923764 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.282 local terms energy: -145.334798 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -560.747811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.747811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890510 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -160.040 Base-Backbone interact. energy: 0.371 local terms energy: -145.823171 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -49.866 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: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -556.984953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.252894 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.002 local terms energy: -145.121077 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -607.609831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.609831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.737261 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -174.130 Base-Backbone interact. energy: -0.002 local terms energy: -167.073630 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.283 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -600.910218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.910218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.009112 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.045 local terms energy: -162.140787 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -592.778531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.778531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303877 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.001 local terms energy: -160.116261 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -594.532369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.532369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.802714 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.001 local terms energy: -164.289357 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -52.629 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -593.429984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790842 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.004 local terms energy: -157.227408 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.914 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: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -572.532570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.532570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.994016 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.043 local terms energy: -147.288674 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -50.038 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -572.028931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362544 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.001 local terms energy: -150.658793 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -569.593631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.593631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002527 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.212 local terms energy: -141.546398 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -549.410373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.410373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.752348 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.001 local terms energy: -138.157300 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -541.831186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.831186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.463214 (E_RNA) where: Base-Base interactions energy: -402.842 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.001 local terms energy: -139.872307 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -608.361679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.361679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.503999 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.001 local terms energy: -166.276745 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -601.574343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.938371 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.042 local terms energy: -167.224354 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -596.884197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.031960 (E_RNA) where: Base-Base interactions energy: -445.091 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.007 local terms energy: -151.933250 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -584.527740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893341 (E_RNA) where: Base-Base interactions energy: -426.440 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.240 local terms energy: -158.213367 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -50.710 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: 472 Temperature: 1.100000 Total energy: -580.723257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.723257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858848 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.002 local terms energy: -153.185062 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -578.861861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353819 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.001 local terms energy: -154.444545 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -568.524821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.856086 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.001 local terms energy: -144.782436 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 1.331 (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: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -547.137215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.693314 (E_RNA) where: Base-Base interactions energy: -409.567 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.008 local terms energy: -138.118780 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -45.634 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: 472 Temperature: 1.300000 Total energy: -547.971182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064997 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.012 local terms energy: -132.628012 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -545.128181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.128181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.632413 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.003 local terms energy: -139.030955 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.882 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: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -612.321491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.321491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.463071 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.001 local terms energy: -171.340646 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -611.924796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.924796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.073470 (E_RNA) where: Base-Base interactions energy: -446.124 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.001 local terms energy: -166.091232 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -601.489506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.489506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615697 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.000 local terms energy: -166.184038 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -589.234748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319046 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.015 local terms energy: -159.905052 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.544 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -579.687973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.687973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.857733 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.001 local terms energy: -148.098756 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.559 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -570.755857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.755857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.134937 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.001 local terms energy: -144.738690 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -575.197375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327685 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -159.094 Base-Backbone interact. energy: 0.694 local terms energy: -152.722781 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -553.401643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.401643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.056204 (E_RNA) where: Base-Base interactions energy: -414.957 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.006 local terms energy: -139.093522 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -48.553 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: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -552.230206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863973 (E_RNA) where: Base-Base interactions energy: -414.242 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.125 local terms energy: -138.496517 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -46.884 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -548.218464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.218464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782342 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.006 local terms energy: -141.813708 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -616.139684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.139684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.500951 (E_RNA) where: Base-Base interactions energy: -444.515 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.001 local terms energy: -171.984265 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -54.308 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -615.984815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.984815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.209759 (E_RNA) where: Base-Base interactions energy: -444.527 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.239 local terms energy: -171.443441 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -609.357345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.607016 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.576 local terms energy: -171.032969 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.766 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: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -588.676211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802578 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.005 local terms energy: -158.351624 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -51.272 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: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.800026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376239 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.242 local terms energy: -161.690062 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.464 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: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -576.260117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.260117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.163188 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.009 local terms energy: -158.104992 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -49.849 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: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -575.189087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.189087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426599 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -161.429 Base-Backbone interact. energy: 1.148 local terms energy: -157.267637 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -561.296970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.591559 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.001 local terms energy: -146.475397 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -560.924866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.131026 (E_RNA) where: Base-Base interactions energy: -411.770 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.003 local terms energy: -149.358257 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.592 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: 474 Temperature: 1.350000 Total energy: -553.847781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.269438 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -159.072 Base-Backbone interact. energy: 0.475 local terms energy: -140.954766 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -617.341039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.341039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.579117 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -175.243 Base-Backbone interact. energy: -0.001 local terms energy: -168.919356 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -598.648137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065011 (E_RNA) where: Base-Base interactions energy: -438.356 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.631 local terms energy: -160.077991 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.734 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -594.179721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.347970 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.001 local terms energy: -157.160497 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.125 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: 475 Temperature: 1.050000 Total energy: -583.710648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.710648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183426 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.240 local terms energy: -160.923139 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -580.956075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.956075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151917 (E_RNA) where: Base-Base interactions energy: -431.016 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.009 local terms energy: -150.127189 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -569.705082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895016 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.007 local terms energy: -142.992471 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -575.239082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.546890 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.001 local terms energy: -154.513042 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -49.838 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -562.457385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.457385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.695133 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.292 local terms energy: -145.373742 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -552.750400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.750400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.262818 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.007 local terms energy: -133.137877 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -538.946194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.946194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.716651 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.604 local terms energy: -131.108569 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -617.144473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.144473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.427640 (E_RNA) where: Base-Base interactions energy: -460.370 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.003 local terms energy: -157.055471 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -600.562232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866042 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.001 local terms energy: -164.520989 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -593.137773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.137773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259777 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.000 local terms energy: -159.718832 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.777 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: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -579.564017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.687990 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.004 local terms energy: -143.723398 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -582.448201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677369 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.123 local terms energy: -150.143917 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -49.252 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -573.158989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327449 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.002 local terms energy: -153.356978 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -560.284049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.537452 (E_RNA) where: Base-Base interactions energy: -415.302 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.001 local terms energy: -145.234670 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.731 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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -550.933738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.933738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.473140 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.002 local terms energy: -131.079896 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -551.509673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.509673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.719516 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.011 local terms energy: -139.400079 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -537.023285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.023285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276365 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -150.310 Base-Backbone interact. energy: 0.412 local terms energy: -135.153385 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -609.802995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.802995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283850 (E_RNA) where: Base-Base interactions energy: -444.895 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.003 local terms energy: -165.386062 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -51.564 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: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -592.286333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.463924 (E_RNA) where: Base-Base interactions energy: -447.641 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.001 local terms energy: -144.821376 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -47.982 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: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -605.301001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.558848 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.041 local terms energy: -170.511477 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.065 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: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -589.854543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.204011 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.415 local terms energy: -159.023765 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -575.203501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.203501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.677222 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.003 local terms energy: -151.823485 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -579.808991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.808991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878826 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.170 local terms energy: -158.630428 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.275 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: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -564.174138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.174138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.869157 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.001 local terms energy: -153.603920 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -564.887385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.887385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.227942 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.004 local terms energy: -142.475290 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.529 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: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -560.432527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.432527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034698 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.001 local terms energy: -151.705458 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -48.880 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: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -534.211145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.211145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.700630 (E_RNA) where: Base-Base interactions energy: -408.114 where: short stacking energy: -150.101 Base-Backbone interact. energy: 0.173 local terms energy: -126.898059 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -608.234549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.234549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.350622 (E_RNA) where: Base-Base interactions energy: -443.636 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.047 local terms energy: -164.667630 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -594.752002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.848367 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.577 local terms energy: -155.068682 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -595.720266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.720266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.042758 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.001 local terms energy: -160.003604 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -588.981760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.520877 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -167.921 Base-Backbone interact. energy: 2.012 local terms energy: -156.764785 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -584.845349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.012243 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.001 local terms energy: -152.919840 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -574.475271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.800241 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.001 local terms energy: -161.784751 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -563.124416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.124416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.696556 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.576 local terms energy: -142.136825 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -548.329623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.329623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.611515 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -161.559 Base-Backbone interact. energy: 1.920 local terms energy: -132.192169 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.147 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: 478 Temperature: 1.300000 Total energy: -559.805456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.805456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018857 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.004 local terms energy: -142.398830 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.548 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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -541.567975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.567975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.908190 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.588 local terms energy: -131.668785 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -606.736445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.736445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.076030 (E_RNA) where: Base-Base interactions energy: -445.502 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.001 local terms energy: -162.263429 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -598.066887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.373972 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.000 local terms energy: -165.976679 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.098 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -594.708003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.966147 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.002 local terms energy: -159.899687 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.455 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: 479 Temperature: 1.050000 Total energy: -582.797533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.797533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.838330 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.020 local terms energy: -157.230809 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.789 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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -584.584695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.584695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156120 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.005 local terms energy: -148.794330 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.578 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: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -581.344597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701660 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.001 local terms energy: -155.624268 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -562.676464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.800441 (E_RNA) where: Base-Base interactions energy: -423.771 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.006 local terms energy: -140.023606 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -569.870034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.870034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165056 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.014 local terms energy: -153.405987 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -551.282879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800887 (E_RNA) where: Base-Base interactions energy: -421.803 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.002 local terms energy: -129.996207 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -44.841 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: 479 Temperature: 1.350000 Total energy: -545.200648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.200648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330471 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.284 local terms energy: -133.667698 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -606.168589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.168589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.387624 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.001 local terms energy: -163.505488 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -602.610195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.610195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920966 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.002 local terms energy: -162.789699 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.497 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: 480 Temperature: 1.000000 Total energy: -593.331892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.331892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411621 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.042 local terms energy: -156.917182 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -590.384141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653583 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.002 local terms energy: -151.089400 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -588.397362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.518009 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.001 local terms energy: -153.177092 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -51.385 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: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -580.049118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.049118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214900 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.001 local terms energy: -157.298001 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.736 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: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -565.540656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902704 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.371 local terms energy: -155.295439 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -565.531701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.820164 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.128 local terms energy: -143.036767 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -542.136815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.136815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.333370 (E_RNA) where: Base-Base interactions energy: -407.621 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.011 local terms energy: -135.355465 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -542.878428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.878428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.977579 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.001 local terms energy: -131.137152 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -47.287 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: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -603.564689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.564689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769533 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.003 local terms energy: -160.615943 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.205 (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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -606.159031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.159031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.740966 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.290 local terms energy: -165.928504 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -595.110756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.110756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.364782 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.222 local terms energy: -158.243960 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.982 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: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -585.255305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422474 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -158.195 Base-Backbone interact. energy: 1.074 local terms energy: -161.116972 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -48.692 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -583.679042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.165621 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.003 local terms energy: -156.541815 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -569.249945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695764 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -170.429 Base-Backbone interact. energy: 0.178 local terms energy: -147.920027 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -575.464737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903180 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.001 local terms energy: -153.772666 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -52.755 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: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -563.150390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.150390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.621766 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.042 local terms energy: -145.678203 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.471 (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: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -545.109827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.109827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.857327 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.002 local terms energy: -149.293422 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -540.848029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.848029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.310327 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.002 local terms energy: -131.157716 where: bonds (distance) C4'-P energy: -9.318 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -611.096295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.096295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109643 (E_RNA) where: Base-Base interactions energy: -449.161 where: short stacking energy: -176.889 Base-Backbone interact. energy: -0.003 local terms energy: -161.945664 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -603.203609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.684942 (E_RNA) where: Base-Base interactions energy: -438.584 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.042 local terms energy: -165.058527 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -614.688942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.688942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.929056 (E_RNA) where: Base-Base interactions energy: -444.630 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.002 local terms energy: -170.297671 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -594.306387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.306387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474022 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.005 local terms energy: -152.905350 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -586.230578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905018 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.001 local terms energy: -160.212905 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.865 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -572.567860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.659039 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.208 local terms energy: -149.545896 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -47.628 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: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -565.265353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.265353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.964040 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.051 local terms energy: -157.902760 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -557.448632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.448632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.572070 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.244 local terms energy: -142.463948 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -47.992 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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -547.838513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.838513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.332910 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.002 local terms energy: -133.959901 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -552.811585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.811585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.063397 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.008 local terms energy: -136.872660 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.922 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: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -611.274404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.274404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.537083 (E_RNA) where: Base-Base interactions energy: -448.228 where: short stacking energy: -176.435 Base-Backbone interact. energy: -0.001 local terms energy: -163.308137 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.499 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: 483 Temperature: 0.950000 Total energy: -606.880688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918031 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.001 local terms energy: -174.956863 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -606.359987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.359987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.533775 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.000 local terms energy: -169.018710 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -584.362271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.362271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.655818 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.002 local terms energy: -152.821252 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -584.010568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.010568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254877 (E_RNA) where: Base-Base interactions energy: -426.985 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.001 local terms energy: -157.268901 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -49.599 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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -574.859408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.859408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.438907 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.631 local terms energy: -154.891346 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -574.925741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.603733 (E_RNA) where: Base-Base interactions energy: -427.319 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.003 local terms energy: -148.282326 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -48.851 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: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -564.032760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.032760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667768 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.000 local terms energy: -153.043856 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -49.528 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: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -554.571468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.571468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772649 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.016 local terms energy: -133.725822 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -47.144 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -536.039133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.039133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.956947 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.042 local terms energy: -123.201456 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -618.154654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.154654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.278776 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.002 local terms energy: -175.647074 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -49.631 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: 484 Temperature: 0.950000 Total energy: -605.247028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513754 (E_RNA) where: Base-Base interactions energy: -442.880 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.000 local terms energy: -162.633789 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -604.209094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.209094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643373 (E_RNA) where: Base-Base interactions energy: -439.227 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.042 local terms energy: -165.424650 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -589.711208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.711208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.993803 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.126 local terms energy: -163.101989 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -587.406644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590893 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.001 local terms energy: -151.048223 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -579.134180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.313173 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.006 local terms energy: -155.050983 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -572.781453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048165 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.002 local terms energy: -146.074107 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -50.280 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: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -565.844296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.844296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.203333 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.003 local terms energy: -142.504359 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -545.573717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.573717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022629 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.029 local terms energy: -131.649918 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -49.594 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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -558.273088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.273088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.558079 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.001 local terms energy: -145.536412 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -48.066 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -611.853520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.853520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.960449 (E_RNA) where: Base-Base interactions energy: -452.436 where: short stacking energy: -178.282 Base-Backbone interact. energy: -0.242 local terms energy: -159.509050 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -609.745108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.779009 (E_RNA) where: Base-Base interactions energy: -444.150 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.003 local terms energy: -165.626470 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.485 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -600.036596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.303091 (E_RNA) where: Base-Base interactions energy: -450.529 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.001 local terms energy: -150.026789 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.266 (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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -591.015387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.638777 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -177.785 Base-Backbone interact. energy: -0.001 local terms energy: -146.660828 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -577.051995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.051995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572893 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.001 local terms energy: -150.473052 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -576.891772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.891772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074114 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.013 local terms energy: -155.534304 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -571.415031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908859 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.001 local terms energy: -142.876566 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -548.487401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.487401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.630325 (E_RNA) where: Base-Base interactions energy: -410.848 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.003 local terms energy: -137.779693 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.513 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -554.632470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.632470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.210286 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.044 local terms energy: -132.945595 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -558.873709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.873709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.532769 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.006 local terms energy: -143.761100 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.737 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: 486 Temperature: 0.900000 Total energy: -615.963174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.963174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.261181 (E_RNA) where: Base-Base interactions energy: -450.146 where: short stacking energy: -177.082 Base-Backbone interact. energy: -0.000 local terms energy: -166.114941 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.620 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -610.905348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.905348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.320093 (E_RNA) where: Base-Base interactions energy: -447.296 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.000 local terms energy: -164.190267 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -591.448158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655124 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.000 local terms energy: -163.617769 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -578.953820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.953820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486769 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.177 local terms energy: -155.261208 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -582.881363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.881363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081961 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.280 local terms energy: -154.839493 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -575.831106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107863 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -161.434 Base-Backbone interact. energy: 1.883 local terms energy: -152.981468 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -555.138310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.138310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.386296 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.000 local terms energy: -154.371534 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -46.412 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: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -563.050693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.050693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180937 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.005 local terms energy: -143.907250 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -550.219691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.219691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.893083 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.126 local terms energy: -147.531740 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -550.126910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.126910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297634 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.001 local terms energy: -141.524877 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -614.320050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.320050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.322906 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.002 local terms energy: -169.933839 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -604.487605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.681714 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.042 local terms energy: -165.943229 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -597.240400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.240400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.611083 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.002 local terms energy: -162.976591 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -591.101832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.101832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249182 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.002 local terms energy: -155.430230 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -579.566801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.106625 (E_RNA) where: Base-Base interactions energy: -424.690 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.041 local terms energy: -155.374997 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -578.457851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.457851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736738 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.042 local terms energy: -153.911048 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -559.818654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.818654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.247479 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.013 local terms energy: -148.492131 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -50.058 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: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -563.131700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.451997 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.002 local terms energy: -142.914314 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -547.890787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.890787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.242020 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.001 local terms energy: -136.292555 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -551.354953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.354953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.918967 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -166.985 Base-Backbone interact. energy: 2.122 local terms energy: -135.288150 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -50.255 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: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -605.117742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.205267 (E_RNA) where: Base-Base interactions energy: -449.692 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.034 local terms energy: -155.479377 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -600.715452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838136 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.014 local terms energy: -165.774333 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -51.769 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -599.970687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.080451 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.009 local terms energy: -153.896150 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -597.092840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.092840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.310953 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.001 local terms energy: -159.074440 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.590 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: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -581.007471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.007471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.070167 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.008 local terms energy: -160.292613 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -578.556580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.556580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120198 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.280 local terms energy: -155.002246 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -46.893 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: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -562.537055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726436 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.252 local terms energy: -140.846023 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -548.778635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.778635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054401 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.105 local terms energy: -134.269998 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -50.585 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: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -569.474880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.534955 (E_RNA) where: Base-Base interactions energy: -415.561 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.150 local terms energy: -153.824101 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.116 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: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -547.088811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.088811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.625984 (E_RNA) where: Base-Base interactions energy: -398.275 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.001 local terms energy: -149.803185 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -605.868167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.868167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.066200 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.048 local terms energy: -169.798918 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -600.746676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914680 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.006 local terms energy: -158.499645 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -603.175248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.369486 (E_RNA) where: Base-Base interactions energy: -441.372 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.045 local terms energy: -161.953129 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -49.825 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: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -597.793810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.793810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.907465 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.001 local terms energy: -158.576380 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -588.113555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.277053 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.172 local terms energy: -154.125325 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -571.470616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.841951 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.004 local terms energy: -147.220781 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -572.035891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.167631 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.396 local terms energy: -152.611722 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -47.169 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: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -563.207405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.569655 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.003 local terms energy: -140.458095 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -554.509742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.509742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.822966 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.001 local terms energy: -136.793638 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -47.532 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: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -538.821576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.821576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242650 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.005 local terms energy: -132.979112 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -47.110 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: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -609.649586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.649586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.033891 (E_RNA) where: Base-Base interactions energy: -444.411 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.002 local terms energy: -165.620531 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -599.076313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.076313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411162 (E_RNA) where: Base-Base interactions energy: -448.615 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.001 local terms energy: -151.698478 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -601.938346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.938346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.219219 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.000 local terms energy: -170.866397 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -588.953620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.953620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109098 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.001 local terms energy: -154.486828 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -581.500425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684626 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.001 local terms energy: -151.157904 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -575.449839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.449839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846739 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.002 local terms energy: -154.109784 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -573.492444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.492444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.478414 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.049 local terms energy: -149.224885 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -567.033285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.033285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.514163 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.005 local terms energy: -134.490151 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -562.966100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.966100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928856 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.003 local terms energy: -148.826429 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -536.466143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.466143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827999 (E_RNA) where: Base-Base interactions energy: -400.724 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.245 local terms energy: -135.858980 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -50.227 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: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -606.914009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.914009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.152262 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.005 local terms energy: -162.881127 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -51.317 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: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -599.616884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.733641 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.034 local terms energy: -163.118974 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -590.769906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993502 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.045411 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -590.026888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.026888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261782 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.001 local terms energy: -167.022557 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -583.527505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.527505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838136 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.005 local terms energy: -146.944445 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -48.971 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -579.116630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.116630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243295 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.003 local terms energy: -154.107114 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -571.081981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498279 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.046 local terms energy: -157.944287 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -566.340316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.340316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.429046 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.003 local terms energy: -141.197229 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -48.988 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: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -557.333651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.655163 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.001 local terms energy: -144.764535 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -50.496 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: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -533.328907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.328907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.172470 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.415 local terms energy: -130.521001 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -43.547 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: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -605.265671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.265671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.559602 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.002 local terms energy: -162.711216 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -52.381 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: 492 Temperature: 0.950000 Total energy: -599.770523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.877629 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.001 local terms energy: -166.643071 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -592.400314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510018 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.050 local terms energy: -153.782099 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -592.936092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177345 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.002 local terms energy: -160.182943 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -589.931357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.931357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099629 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.163 local terms energy: -157.435531 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -571.004702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150681 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.042 local terms energy: -155.727078 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -569.634017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.858613 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.003 local terms energy: -135.204654 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -568.879061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.450729 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.043 local terms energy: -139.313401 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -545.226450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.226450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.876373 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.044 local terms energy: -145.997605 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -45.939 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -547.623890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.623890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063022 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.575 local terms energy: -141.954878 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -47.823 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: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -609.169046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369294 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.001 local terms energy: -171.113876 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -48.850 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: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -607.793650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.793650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.046936 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.001 local terms energy: -164.810082 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -600.494303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874144 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.004 local terms energy: -163.338427 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -594.090224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.090224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.315360 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.307 local terms energy: -162.823217 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -588.339282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636930 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.001 local terms energy: -157.395811 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -572.004105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.004105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.139734 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.002 local terms energy: -144.271040 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -48.139 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: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -580.759202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193449 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.002 local terms energy: -157.069733 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -553.504778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.631257 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -155.478 Base-Backbone interact. energy: 0.551 local terms energy: -135.298485 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -558.613137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.613137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142997 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.166 local terms energy: -140.538440 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -44.405 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: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -546.391520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.391520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.854848 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.242 local terms energy: -128.785247 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -608.079995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.079995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219541 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.574 local terms energy: -162.638573 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.479 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -611.521963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.521963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.686283 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.001 local terms energy: -170.413437 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.349 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: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -583.231272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.696362 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.002 local terms energy: -154.938584 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -600.084744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.084744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259742 (E_RNA) where: Base-Base interactions energy: -442.555 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.002 local terms energy: -157.702648 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -51.681 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -578.403958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.403958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623011 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.052 local terms energy: -149.232938 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -48.086 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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -584.880388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.880388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.276655 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.003 local terms energy: -154.384630 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.691 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: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -565.470774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.470774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.826767 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.157 local terms energy: -142.784035 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -553.739041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.739041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.823837 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.017 local terms energy: -132.123309 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.413 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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -560.637276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.637276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.784019 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.001 local terms energy: -132.770812 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -525.303014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.786777 (E_RNA) where: Base-Base interactions energy: -399.930 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.519 local terms energy: -125.338652 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -596.633023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.633023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.841641 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.217 local terms energy: -158.134966 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.351 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: 495 Temperature: 0.950000 Total energy: -597.928081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.054389 (E_RNA) where: Base-Base interactions energy: -442.637 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.294 local terms energy: -156.743178 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -602.365287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.365287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540668 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.001 local terms energy: -162.050260 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -590.588946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828696 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.005 local terms energy: -155.880674 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -586.272605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482458 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.003 local terms energy: -159.397895 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -576.906771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.311227 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.166 local terms energy: -150.134666 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -566.245972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.245972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393151 (E_RNA) where: Base-Base interactions energy: -418.058 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.076 local terms energy: -148.258875 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -51.404 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -546.584870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.993747 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.240 local terms energy: -135.264216 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -548.989493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.613431 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.063 local terms energy: -140.268450 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -536.702477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.702477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.833738 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -148.279 Base-Backbone interact. energy: 0.584 local terms energy: -149.966906 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -602.383416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.383416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.500165 (E_RNA) where: Base-Base interactions energy: -445.138 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.298 local terms energy: -158.151677 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -595.375187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.375187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493541 (E_RNA) where: Base-Base interactions energy: -441.649 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.123 local terms energy: -153.722300 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.699 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: 496 Temperature: 1.000000 Total energy: -583.858872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284932 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.377 local terms energy: -151.404991 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.196 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: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -591.190461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.190461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495564 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.004 local terms energy: -163.122648 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -588.681687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.059456 (E_RNA) where: Base-Base interactions energy: -433.085 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.412 local terms energy: -155.562153 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -52.336 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: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -588.348794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.348794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713381 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.022 local terms energy: -166.421567 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -570.061438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412298 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.000 local terms energy: -158.731970 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.351 (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: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -562.862795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.862795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.421457 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.042 local terms energy: -136.591425 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.701 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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -546.259174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.259174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.586236 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.013 local terms energy: -136.667026 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -550.464053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.464053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.655136 (E_RNA) where: Base-Base interactions energy: -405.352 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.028 local terms energy: -145.274747 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.894 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: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -610.642512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.642512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.867296 (E_RNA) where: Base-Base interactions energy: -448.600 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.001 local terms energy: -162.289305 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -597.213609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.430456 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.001 local terms energy: -161.035937 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -590.575820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.037584 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.001 local terms energy: -159.605293 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -50.758 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: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -597.762055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.762055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.156747 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.240 local terms energy: -160.547980 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.343 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: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -592.263714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.263714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341292 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.001 local terms energy: -148.628797 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -572.396210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696488 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.007 local terms energy: -151.607844 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -568.398655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.398655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078254 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.001 local terms energy: -155.953992 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -571.175575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089811 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.001 local terms energy: -155.406936 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -555.131011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.131011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774295 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.003 local terms energy: -138.366242 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -48.058 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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -542.579698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.579698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.091691 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.345 local terms energy: -132.315092 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -610.098850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.098850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.327981 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -173.493 Base-Backbone interact. energy: -0.001 local terms energy: -164.055635 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.663 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: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -594.128586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.293293 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.002 local terms energy: -167.466925 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -47.799 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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -591.191217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.191217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416480 (E_RNA) where: Base-Base interactions energy: -422.183 where: short stacking energy: -158.235 Base-Backbone interact. energy: 0.684 local terms energy: -169.916717 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.713 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: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -589.087237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.087237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538640 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.003 local terms energy: -157.589054 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.787 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: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -593.463278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.654798 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.241 local terms energy: -162.713607 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -572.328939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552379 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.003 local terms energy: -151.537420 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -562.371350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895512 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.009 local terms energy: -134.059882 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -566.335316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.335316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839014 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.001 local terms energy: -152.676781 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -557.010560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.010560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.453807 (E_RNA) where: Base-Base interactions energy: -413.447 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.002 local terms energy: -144.005280 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -47.580 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: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -532.518490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.518490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.801588 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.044 local terms energy: -130.208323 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -607.427758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.427758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483138 (E_RNA) where: Base-Base interactions energy: -450.442 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.003 local terms energy: -157.037842 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -591.415917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.606319 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.001 local terms energy: -161.484395 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.620 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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -595.339943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.381039 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.001 local terms energy: -158.857051 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.536 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: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -593.140789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.140789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292582 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.123 local terms energy: -162.447548 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -49.644 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: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -581.289800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.289800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.708188 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.009 local terms energy: -147.836538 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -567.843166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.843166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.282315 (E_RNA) where: Base-Base interactions energy: -414.314 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.005 local terms energy: -153.962526 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -564.042695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.042695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333605 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.002 local terms energy: -144.982680 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -558.793331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.793331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260420 (E_RNA) where: Base-Base interactions energy: -412.416 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.005 local terms energy: -146.838815 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -555.093841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481761 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.008 local terms energy: -135.034103 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -539.170240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.027531 (E_RNA) where: Base-Base interactions energy: -402.623 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.051 local terms energy: -137.353447 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -49.643 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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -605.557700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.557700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682519 (E_RNA) where: Base-Base interactions energy: -441.518 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.041 local terms energy: -164.123220 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -48.486 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: 500 Temperature: 0.950000 Total energy: -600.688674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938256 (E_RNA) where: Base-Base interactions energy: -446.490 where: short stacking energy: -177.489 Base-Backbone interact. energy: -0.041 local terms energy: -155.825122 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -600.165058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.165058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259317 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.001 local terms energy: -158.149732 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.165 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: 500 Temperature: 1.050000 Total energy: -596.427309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.427309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746251 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.002 local terms energy: -167.730717 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.031 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: 500 Temperature: 1.100000 Total energy: -584.759854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194404 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.418 local terms energy: -155.149605 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -576.939305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201517 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.125 local terms energy: -146.372797 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.564 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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -559.472462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.472462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011457 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.287 local terms energy: -157.024166 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -555.967420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.141722 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.241 local terms energy: -138.705632 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -565.876071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.876071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251984 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -153.790 Base-Backbone interact. energy: 0.838 local terms energy: -155.750908 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.230 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: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -526.953532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.953532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.329424 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -138.900 Base-Backbone interact. energy: -0.014 local terms energy: -136.554076 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -599.880731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.066897 (E_RNA) where: Base-Base interactions energy: -441.691 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.058 local terms energy: -158.317982 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.227 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: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -604.201185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346173 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.001 local terms energy: -167.999398 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.978 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: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -594.877629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.877629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.335183 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.000 local terms energy: -164.520670 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -589.341971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627569 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.000 local terms energy: -157.956848 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -574.331932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.331932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.443539 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.001 local terms energy: -150.630224 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -48.472 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: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -577.011097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342190 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.027 local terms energy: -150.547049 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -550.293089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916877 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.013 local terms energy: -146.737401 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -546.823074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.823074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.336629 (E_RNA) where: Base-Base interactions energy: -407.476 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.006 local terms energy: -139.854411 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -44.584 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: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -557.409171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.582219 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.004 local terms energy: -147.860544 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.945 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: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -532.336603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.336603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.247419 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.016 local terms energy: -139.731522 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -44.705 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13716328 moves confirmed later: 13909966 all moves confirmed: 27626294 percent of confirmed moves: 3.453287 current total energy: -560.481540 recalc. total energy: -560.481540 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15659792 moves confirmed later: 15882034 all moves confirmed: 31541826 percent of confirmed moves: 3.942728 current total energy: -547.617810 recalc. total energy: -547.617810 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13925139 moves confirmed later: 14127165 all moves confirmed: 28052304 percent of confirmed moves: 3.506538 current total energy: -559.326496 recalc. total energy: -559.326496 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13707920 moves confirmed later: 13899335 all moves confirmed: 27607255 percent of confirmed moves: 3.450907 current total energy: -559.301009 recalc. total energy: -559.301009 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15157609 moves confirmed later: 15378148 all moves confirmed: 30535757 percent of confirmed moves: 3.816970 current total energy: -517.186022 recalc. total energy: -517.186022 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15405627 moves confirmed later: 15631189 all moves confirmed: 31036816 percent of confirmed moves: 3.879602 current total energy: -514.192918 recalc. total energy: -514.192918 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13825609 moves confirmed later: 14013740 all moves confirmed: 27839349 percent of confirmed moves: 3.479919 current total energy: -494.266709 recalc. total energy: -494.266709 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14099172 moves confirmed later: 14295364 all moves confirmed: 28394536 percent of confirmed moves: 3.549317 current total energy: -487.661859 recalc. total energy: -487.661859 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13855945 moves confirmed later: 14057987 all moves confirmed: 27913932 percent of confirmed moves: 3.489241 current total energy: -502.592082 recalc. total energy: -502.592082 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13937134 moves confirmed later: 14125843 all moves confirmed: 28062977 percent of confirmed moves: 3.507872 current total energy: -478.720552 recalc. total energy: -478.720552 out arg RESULTS//1/H91-fa25e18d_01 Time of doing 8000000 iterations: 6872.564 seconds