SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/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/ID_60-a776c2b1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/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/ID_60-a776c2b1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/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/ID_60-a776c2b1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/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/ID_60-a776c2b1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/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/ID_60-a776c2b1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/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/ID_60-a776c2b1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/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/ID_60-a776c2b1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/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/ID_60-a776c2b1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/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/ID_60-a776c2b1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_60-a776c2b1/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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -252.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.947273 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -71.232 Base-Backbone interact. energy: -1.761 local terms energy: -97.528309 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 18.637 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -369.844274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317345 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.205 local terms energy: -91.993535 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -406.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729008 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -107.828 Base-Backbone interact. energy: -1.205 local terms energy: -124.820859 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -338.469728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236450 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.188 local terms energy: -111.039819 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -359.928269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.928269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.933797 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.456 local terms energy: -105.257161 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 13.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -425.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.020799 (E_RNA) where: Base-Base interactions energy: -312.601 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.649 local terms energy: -121.701564 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -364.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943040 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -103.404 Base-Backbone interact. energy: 0.891 local terms energy: -110.260616 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -377.024653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.024653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.850555 (E_RNA) where: Base-Base interactions energy: -276.569 where: short stacking energy: -111.148 Base-Backbone interact. energy: -0.294 local terms energy: -114.986862 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 14.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.625876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484808 (E_RNA) where: Base-Base interactions energy: -276.188 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.509 local terms energy: -116.738244 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.670427 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.998 local terms energy: -137.710039 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -401.028058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.028058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.905443 (E_RNA) where: Base-Base interactions energy: -290.026 where: short stacking energy: -114.192 Base-Backbone interact. energy: -0.135 local terms energy: -120.743922 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -382.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629832 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -106.912 Base-Backbone interact. energy: 0.989 local terms energy: -125.076070 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -405.171327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.171327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770161 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.200 local terms energy: -119.056149 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 12.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.706835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120063 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.229 local terms energy: -131.803728 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -428.953526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.953526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.439739 (E_RNA) where: Base-Base interactions energy: -314.991 where: short stacking energy: -121.459 Base-Backbone interact. energy: -0.472 local terms energy: -123.976260 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -443.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949716 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.894 local terms energy: -116.944417 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -420.118464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430474 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.233 local terms energy: -124.824160 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 11.312 (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: 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -492.152659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279855 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.271 local terms energy: -141.632351 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -474.011324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.433646 (E_RNA) where: Base-Base interactions energy: -353.905 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.232 local terms energy: -131.297115 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 11.422 (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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -414.721133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.721133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.714141 (E_RNA) where: Base-Base interactions energy: -303.793 where: short stacking energy: -116.916 Base-Backbone interact. energy: -1.021 local terms energy: -125.760910 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 13.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -426.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242866 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.853 local terms energy: -115.217293 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -389.312328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.312328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.723128 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -101.107 Base-Backbone interact. energy: 0.908 local terms energy: -111.107084 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -504.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482397 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.419 local terms energy: -143.143270 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -482.450243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.450243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.401646 (E_RNA) where: Base-Base interactions energy: -362.610 where: short stacking energy: -134.398 Base-Backbone interact. energy: 1.988 local terms energy: -128.779766 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 6.951 (S_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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -444.062113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074841 (E_RNA) where: Base-Base interactions energy: -323.403 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.676 local terms energy: -131.995307 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -394.276615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.276615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.543475 (E_RNA) where: Base-Base interactions energy: -291.770 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.268 local terms energy: -107.505380 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -384.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400079 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.830 local terms energy: -125.068523 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 12.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -490.405724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.405724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225741 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.340 local terms energy: -136.166521 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -498.952820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.952820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.374064 (E_RNA) where: Base-Base interactions energy: -368.361 where: short stacking energy: -142.601 Base-Backbone interact. energy: -2.001 local terms energy: -135.012440 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -498.685926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.685926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.096712 (E_RNA) where: Base-Base interactions energy: -364.159 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.492 local terms energy: -141.445354 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 7.411 (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: 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: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -458.840308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.840308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.158387 (E_RNA) where: Base-Base interactions energy: -325.419 where: short stacking energy: -124.964 Base-Backbone interact. energy: -0.343 local terms energy: -142.395950 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -426.031086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.031086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.582033 (E_RNA) where: Base-Base interactions energy: -316.092 where: short stacking energy: -125.817 Base-Backbone interact. energy: -1.527 local terms energy: -120.963239 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 12.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -400.400402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.400402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.882575 (E_RNA) where: Base-Base interactions energy: -295.098 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.726 local terms energy: -119.058904 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 14.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -384.601501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.577039 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.206 local terms energy: -124.328196 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 10.976 (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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -504.763033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.763033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.613362 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.248 local terms energy: -136.338300 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -488.820489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.820489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.045838 (E_RNA) where: Base-Base interactions energy: -357.217 where: short stacking energy: -131.564 Base-Backbone interact. energy: -1.490 local terms energy: -135.338542 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -500.116614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.116614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.090291 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.334 local terms energy: -136.207331 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 4.974 (S_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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -473.397962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.397962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.812384 (E_RNA) where: Base-Base interactions energy: -343.013 where: short stacking energy: -129.299 Base-Backbone interact. energy: -0.288 local terms energy: -139.511658 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -431.825005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.825005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.038583 (E_RNA) where: Base-Base interactions energy: -307.502 where: short stacking energy: -115.739 Base-Backbone interact. energy: -1.110 local terms energy: -134.426647 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 11.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -409.315755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.315755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.922605 (E_RNA) where: Base-Base interactions energy: -305.468 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.392 local terms energy: -115.184961 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 11.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -380.741020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.489498 (E_RNA) where: Base-Base interactions energy: -284.786 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.253 local terms energy: -108.450184 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -494.034614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.604762 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.268 local terms energy: -127.520842 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -519.369420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915445 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -138.143 Base-Backbone interact. energy: -0.359 local terms energy: -146.289433 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -41.190 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: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -480.344146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.344146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.813528 (E_RNA) where: Base-Base interactions energy: -354.191 where: short stacking energy: -132.867 Base-Backbone interact. energy: -0.428 local terms energy: -132.194265 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -458.517069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.517069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.814934 (E_RNA) where: Base-Base interactions energy: -339.052 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.015 local terms energy: -126.748660 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -447.958771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.958771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.660644 (E_RNA) where: Base-Base interactions energy: -329.290 where: short stacking energy: -128.527 Base-Backbone interact. energy: 3.204 local terms energy: -134.574497 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 12.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -397.536103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.536103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.333686 (E_RNA) where: Base-Base interactions energy: -294.480 where: short stacking energy: -106.648 Base-Backbone interact. energy: 1.504 local terms energy: -117.357958 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 12.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -391.509572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.509572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.184244 (E_RNA) where: Base-Base interactions energy: -289.890 where: short stacking energy: -117.960 Base-Backbone interact. energy: 0.245 local terms energy: -112.906335 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (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: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -537.996739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408707 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.653 local terms energy: -149.621115 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 6.412 (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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -482.260714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.260714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.287363 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.197 local terms energy: -130.878720 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -465.729401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.729401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.955161 (E_RNA) where: Base-Base interactions energy: -355.372 where: short stacking energy: -137.009 Base-Backbone interact. energy: -0.011 local terms energy: -121.572256 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 11.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -513.641967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.641967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.961658 (E_RNA) where: Base-Base interactions energy: -379.966 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.030 local terms energy: -139.965088 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -497.520721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.520721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.453137 (E_RNA) where: Base-Base interactions energy: -367.785 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.316 local terms energy: -131.351519 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -390.081883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.081883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.434805 (E_RNA) where: Base-Base interactions energy: -287.028 where: short stacking energy: -111.201 Base-Backbone interact. energy: 1.770 local terms energy: -111.177033 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 6.353 (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: 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -405.911553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.911553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.790347 (E_RNA) where: Base-Base interactions energy: -301.350 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.609 local terms energy: -116.831789 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 12.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -532.411032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.411032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.444880 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.601 local terms energy: -142.450185 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 4.034 (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: 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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -485.823121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.823121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.015060 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -147.147 Base-Backbone interact. energy: 0.310 local terms energy: -131.419751 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 8.192 (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: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -538.582083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.582083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.814221 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.074 local terms energy: -140.047145 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -42.219 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -456.184514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.184514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.682867 (E_RNA) where: Base-Base interactions energy: -342.896 where: short stacking energy: -134.240 Base-Backbone interact. energy: 0.328 local terms energy: -124.115128 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -497.222835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.222835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.977580 (E_RNA) where: Base-Base interactions energy: -369.495 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.394 local terms energy: -129.088357 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -397.114653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.114653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.901480 (E_RNA) where: Base-Base interactions energy: -305.930 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.092 local terms energy: -100.366677 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -428.452382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.452382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.242448 (E_RNA) where: Base-Base interactions energy: -312.710 where: short stacking energy: -122.822 Base-Backbone interact. energy: -0.833 local terms energy: -125.699513 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 10.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -527.485819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.485819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834709 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -145.872 Base-Backbone interact. energy: -1.234 local terms energy: -136.612861 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -547.571458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.164510 (E_RNA) where: Base-Base interactions energy: -402.039 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.037 local terms energy: -146.088807 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -477.642647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.642647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.146650 (E_RNA) where: Base-Base interactions energy: -335.526 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.441 local terms energy: -149.179539 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -506.735200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.735200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787836 (E_RNA) where: Base-Base interactions energy: -371.062 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.915 local terms energy: -135.810629 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -483.655895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.655895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563581 (E_RNA) where: Base-Base interactions energy: -363.810 where: short stacking energy: -140.848 Base-Backbone interact. energy: 0.319 local terms energy: -127.073290 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -398.257716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.257716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.738439 (E_RNA) where: Base-Base interactions energy: -295.138 where: short stacking energy: -97.665 Base-Backbone interact. energy: -0.493 local terms energy: -113.107767 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 10.481 (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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -437.615954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.615954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.631097 (E_RNA) where: Base-Base interactions energy: -332.757 where: short stacking energy: -125.435 Base-Backbone interact. energy: 1.418 local terms energy: -118.292076 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 12.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -567.320481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.698802 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.155 local terms energy: -146.227547 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -42.897 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -541.235573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551054 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.068 local terms energy: -141.849061 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -576.759212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.759212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041868 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.002 local terms energy: -149.733522 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -506.767996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.767996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.019414 (E_RNA) where: Base-Base interactions energy: -387.472 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.248 local terms energy: -121.299227 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -513.200447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.200447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.277823 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -137.079 Base-Backbone interact. energy: -0.320 local terms energy: -135.411306 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 3.077 (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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -472.645600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.645600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.047476 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -143.374 Base-Backbone interact. energy: 0.711 local terms energy: -133.755055 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 8.402 (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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -471.485251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.485251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.775241 (E_RNA) where: Base-Base interactions energy: -350.939 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.352 local terms energy: -126.483931 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -403.731711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.731711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.608322 (E_RNA) where: Base-Base interactions energy: -303.792 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.148 local terms energy: -104.187107 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -437.734453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.208117 (E_RNA) where: Base-Base interactions energy: -318.873 where: short stacking energy: -126.705 Base-Backbone interact. energy: -0.591 local terms energy: -132.824036 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 14.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -575.066123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.302709 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.227 local terms energy: -151.924401 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -593.407158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551218 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.004 local terms energy: -157.764238 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.565 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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -528.339963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.681705 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.322 local terms energy: -142.411521 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 1.342 (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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -514.265083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.265083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.885602 (E_RNA) where: Base-Base interactions energy: -381.609 where: short stacking energy: -134.266 Base-Backbone interact. energy: -0.270 local terms energy: -133.006276 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -491.165586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.644389 (E_RNA) where: Base-Base interactions energy: -365.188 where: short stacking energy: -136.977 Base-Backbone interact. energy: -1.087 local terms energy: -132.368733 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -471.252405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.252405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.711554 (E_RNA) where: Base-Base interactions energy: -346.055 where: short stacking energy: -129.272 Base-Backbone interact. energy: -0.322 local terms energy: -131.333947 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 6.459 (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: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -470.934444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.934444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.827999 (E_RNA) where: Base-Base interactions energy: -340.929 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.464 local terms energy: -136.434074 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -454.423244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.423244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.385232 (E_RNA) where: Base-Base interactions energy: -336.742 where: short stacking energy: -128.188 Base-Backbone interact. energy: -0.098 local terms energy: -124.544530 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -396.434399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.434399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.940360 (E_RNA) where: Base-Base interactions energy: -287.079 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.304 local terms energy: -118.132177 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (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: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -603.614992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.614992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.198837 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.299 local terms energy: -158.346448 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.095 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -570.845791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915734 (E_RNA) where: Base-Base interactions energy: -413.540 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.269 local terms energy: -157.106794 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -41.409 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -532.714117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.714117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512362 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -137.809 Base-Backbone interact. energy: -0.185 local terms energy: -152.093198 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -42.963 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -516.412071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.412071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.834631 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -137.274 Base-Backbone interact. energy: 2.547 local terms energy: -143.357108 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -477.710815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.710815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.968993 (E_RNA) where: Base-Base interactions energy: -355.303 where: short stacking energy: -139.488 Base-Backbone interact. energy: 0.977 local terms energy: -130.643610 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -499.674097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.674097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.689593 (E_RNA) where: Base-Base interactions energy: -355.426 where: short stacking energy: -134.445 Base-Backbone interact. energy: -0.848 local terms energy: -150.416160 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 7.015 (S_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: 18 Temperature: 1.200000 Total energy: -478.722176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.722176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.213132 (E_RNA) where: Base-Base interactions energy: -349.452 where: short stacking energy: -133.569 Base-Backbone interact. energy: -1.615 local terms energy: -134.145980 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -456.756976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.006215 (E_RNA) where: Base-Base interactions energy: -346.150 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.576 local terms energy: -116.814240 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (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: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -388.565508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.565508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.170823 (E_RNA) where: Base-Base interactions energy: -304.896 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.450 local terms energy: -93.824504 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 10.605 (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: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -605.760505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.760505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855505 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.001 local terms energy: -165.049005 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -51.470 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: 19 Temperature: 0.950000 Total energy: -570.579663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717421 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.299 local terms energy: -150.103535 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -42.207 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: 19 Temperature: 1.000000 Total energy: -536.643097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.643097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.926397 (E_RNA) where: Base-Base interactions energy: -397.412 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.031 local terms energy: -139.482768 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -36.940 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: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -501.957032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.957032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.596787 (E_RNA) where: Base-Base interactions energy: -371.998 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.400 local terms energy: -134.198378 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -528.238763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.238763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.070954 (E_RNA) where: Base-Base interactions energy: -390.536 where: short stacking energy: -146.391 Base-Backbone interact. energy: 0.753 local terms energy: -141.432983 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -490.944127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.944127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.703386 (E_RNA) where: Base-Base interactions energy: -353.110 where: short stacking energy: -134.792 Base-Backbone interact. energy: 1.391 local terms energy: -146.984289 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -482.550946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.550946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.803571 (E_RNA) where: Base-Base interactions energy: -357.183 where: short stacking energy: -132.912 Base-Backbone interact. energy: 0.245 local terms energy: -131.866331 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -453.520322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.520322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.560969 (E_RNA) where: Base-Base interactions energy: -349.913 where: short stacking energy: -137.946 Base-Backbone interact. energy: 3.447 local terms energy: -112.095269 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 5.041 (S_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: 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -377.099312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.099312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.297186 (E_RNA) where: Base-Base interactions energy: -275.965 where: short stacking energy: -98.309 Base-Backbone interact. energy: -0.580 local terms energy: -105.752061 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -612.413167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.413167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.621931 (E_RNA) where: Base-Base interactions energy: -448.237 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.016 local terms energy: -164.368465 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.149 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: 20 Temperature: 0.950000 Total energy: -572.560259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.841376 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.868 local terms energy: -146.680470 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -539.922507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.329482 (E_RNA) where: Base-Base interactions energy: -401.622 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.036 local terms energy: -138.671696 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -502.001338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.001338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.053837 (E_RNA) where: Base-Base interactions energy: -365.598 where: short stacking energy: -143.272 Base-Backbone interact. energy: -1.363 local terms energy: -140.092935 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -540.216796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.216796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.453238 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -160.562 Base-Backbone interact. energy: -2.535 local terms energy: -129.493962 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -482.084813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.084813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.562719 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -133.865 Base-Backbone interact. energy: -1.211 local terms energy: -129.630883 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -479.226340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.226340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.566383 (E_RNA) where: Base-Base interactions energy: -355.056 where: short stacking energy: -134.980 Base-Backbone interact. energy: 0.160 local terms energy: -130.671025 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -464.661426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.661426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.966093 (E_RNA) where: Base-Base interactions energy: -346.786 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.827 local terms energy: -129.352762 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 12.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -371.460000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.460000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.724455 (E_RNA) where: Base-Base interactions energy: -271.192 where: short stacking energy: -88.068 Base-Backbone interact. energy: -1.390 local terms energy: -109.142553 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 10.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -328.032454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.032454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.126720 (E_RNA) where: Base-Base interactions energy: -236.433 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.174 local terms energy: -108.519803 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 17.094 (S_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: 21 Temperature: 0.900000 Total energy: -608.572940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.572940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.678013 (E_RNA) where: Base-Base interactions energy: -445.181 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.174 local terms energy: -163.322801 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -573.747552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.747552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.028831 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.359 local terms energy: -147.488523 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -554.452831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.452831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.488592 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.085 local terms energy: -154.130907 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -43.833 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: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -541.712755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.712755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.441868 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -144.684 Base-Backbone interact. energy: 1.250 local terms energy: -142.709054 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -43.831 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -486.114006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.114006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.987764 (E_RNA) where: Base-Base interactions energy: -366.359 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.294 local terms energy: -130.335064 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -40.233 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -497.838166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.838166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.268180 (E_RNA) where: Base-Base interactions energy: -361.250 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.284 local terms energy: -143.733710 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 7.430 (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: 21 Temperature: 1.200000 Total energy: -482.328064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.328064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.471388 (E_RNA) where: Base-Base interactions energy: -361.180 where: short stacking energy: -134.005 Base-Backbone interact. energy: -1.186 local terms energy: -125.104763 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -437.680971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.680971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.527654 (E_RNA) where: Base-Base interactions energy: -325.460 where: short stacking energy: -122.032 Base-Backbone interact. energy: -1.885 local terms energy: -119.182647 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 8.847 (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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -347.453707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.453707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.876811 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -97.326 Base-Backbone interact. energy: -0.806 local terms energy: -103.272651 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 18.423 (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: 21 Temperature: 1.350000 Total energy: -348.971273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.971273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.156576 (E_RNA) where: Base-Base interactions energy: -261.455 where: short stacking energy: -98.361 Base-Backbone interact. energy: -0.318 local terms energy: -108.384013 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 21.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -615.282564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.282564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.414739 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.000 local terms energy: -174.310981 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.360 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -564.768239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.768239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016225 (E_RNA) where: Base-Base interactions energy: -417.672 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.212 local terms energy: -147.132097 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -43.934 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -554.684265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906555 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.048 local terms energy: -144.178312 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -529.677318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.677318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.891342 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -145.947 Base-Backbone interact. energy: -1.288 local terms energy: -138.030974 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -44.439 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: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -498.035538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.035538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.674202 (E_RNA) where: Base-Base interactions energy: -358.479 where: short stacking energy: -138.155 Base-Backbone interact. energy: 1.100 local terms energy: -147.294637 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -470.365803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.971371 (E_RNA) where: Base-Base interactions energy: -349.753 where: short stacking energy: -132.341 Base-Backbone interact. energy: 0.219 local terms energy: -128.437477 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -498.859305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.859305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.350794 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -145.547 Base-Backbone interact. energy: -0.663 local terms energy: -124.162881 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 4.491 (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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -485.840248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.840248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.973106 (E_RNA) where: Base-Base interactions energy: -353.311 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.703 local terms energy: -139.958425 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -386.640602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.640602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.098228 (E_RNA) where: Base-Base interactions energy: -275.687 where: short stacking energy: -100.908 Base-Backbone interact. energy: 0.408 local terms energy: -120.818473 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 9.458 (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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -353.905427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.905427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.530550 (E_RNA) where: Base-Base interactions energy: -273.927 where: short stacking energy: -100.669 Base-Backbone interact. energy: -0.823 local terms energy: -88.780191 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 9.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -611.702927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.702927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.936774 (E_RNA) where: Base-Base interactions energy: -445.148 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.000 local terms energy: -166.788206 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -51.206 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: 23 Temperature: 0.950000 Total energy: -568.440717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762678 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -154.204 Base-Backbone interact. energy: -0.427 local terms energy: -155.581495 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -560.633365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.117303 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.006 local terms energy: -144.910660 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -43.684 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -540.658483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.658483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.088734 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.872 local terms energy: -139.750663 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 2.430 (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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -500.505778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.505778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.464599 (E_RNA) where: Base-Base interactions energy: -374.192 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.498 local terms energy: -137.123081 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 10.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -500.581301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.163596 (E_RNA) where: Base-Base interactions energy: -367.064 where: short stacking energy: -135.606 Base-Backbone interact. energy: 0.010 local terms energy: -137.109499 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 3.582 (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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -466.374798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.374798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.450047 (E_RNA) where: Base-Base interactions energy: -340.045 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.455 local terms energy: -129.950013 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -454.841256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.841256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.436785 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -133.812 Base-Backbone interact. energy: -1.113 local terms energy: -118.663724 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 12.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -374.995650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.995650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893125 (E_RNA) where: Base-Base interactions energy: -280.010 where: short stacking energy: -107.865 Base-Backbone interact. energy: -0.365 local terms energy: -106.517838 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 11.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -416.093770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.093770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.812226 (E_RNA) where: Base-Base interactions energy: -299.229 where: short stacking energy: -110.236 Base-Backbone interact. energy: -1.054 local terms energy: -125.529930 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 9.718 (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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -612.555944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.555944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.719056 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.001 local terms energy: -169.481183 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.792 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -582.159932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240287 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.474 local terms energy: -142.547941 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -581.483787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.483787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662464 (E_RNA) where: Base-Base interactions energy: -435.878 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.001 local terms energy: -145.783093 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -550.910097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.142238 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -153.464 Base-Backbone interact. energy: -1.141 local terms energy: -149.884194 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -519.816668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.816668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.260833 (E_RNA) where: Base-Base interactions energy: -368.543 where: short stacking energy: -134.488 Base-Backbone interact. energy: -2.257 local terms energy: -152.461213 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -498.279467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.279467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.585683 (E_RNA) where: Base-Base interactions energy: -368.834 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.460 local terms energy: -138.291852 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -479.417159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.417159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.618414 (E_RNA) where: Base-Base interactions energy: -357.196 where: short stacking energy: -135.844 Base-Backbone interact. energy: 0.412 local terms energy: -130.833632 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -469.346894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.346894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.729640 (E_RNA) where: Base-Base interactions energy: -354.592 where: short stacking energy: -132.673 Base-Backbone interact. energy: 0.143 local terms energy: -121.280841 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -443.753496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.753496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.942260 (E_RNA) where: Base-Base interactions energy: -328.219 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.551 local terms energy: -119.171788 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -355.301278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.301278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.959438 (E_RNA) where: Base-Base interactions energy: -262.948 where: short stacking energy: -95.142 Base-Backbone interact. energy: -2.022 local terms energy: -100.990212 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 10.658 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -611.320614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.453021 (E_RNA) where: Base-Base interactions energy: -447.210 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.001 local terms energy: -164.242451 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -51.601 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -601.811278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.870625 (E_RNA) where: Base-Base interactions energy: -441.515 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.003 local terms energy: -160.352590 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -576.137304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600460 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.293 local terms energy: -151.904990 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -553.238631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.238631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471323 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.691 local terms energy: -144.503446 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 3.233 (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: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -514.831300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.831300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.954785 (E_RNA) where: Base-Base interactions energy: -382.046 where: short stacking energy: -146.816 Base-Backbone interact. energy: -1.301 local terms energy: -135.608163 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 4.123 (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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -491.296326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.296326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.790183 (E_RNA) where: Base-Base interactions energy: -369.512 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.333 local terms energy: -128.944742 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 7.494 (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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -466.084909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.084909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.721128 (E_RNA) where: Base-Base interactions energy: -339.060 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.717 local terms energy: -132.944340 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -500.793651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.053980 (E_RNA) where: Base-Base interactions energy: -373.069 where: short stacking energy: -139.746 Base-Backbone interact. energy: 0.908 local terms energy: -130.893535 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -484.721635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.721635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.081073 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -137.702 Base-Backbone interact. energy: -0.296 local terms energy: -130.229144 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -355.847335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.847335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.811886 (E_RNA) where: Base-Base interactions energy: -268.276 where: short stacking energy: -105.391 Base-Backbone interact. energy: -0.056 local terms energy: -103.770019 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 15.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -610.766509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.832900 (E_RNA) where: Base-Base interactions energy: -448.184 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.001 local terms energy: -162.648100 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -601.085784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234226 (E_RNA) where: Base-Base interactions energy: -449.138 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.001 local terms energy: -152.094771 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.148 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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -576.439049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621876 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.348 local terms energy: -149.284696 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -554.542913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.542913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.901260 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.738 local terms energy: -145.791241 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -488.775106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.775106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.111703 (E_RNA) where: Base-Base interactions energy: -363.290 where: short stacking energy: -129.307 Base-Backbone interact. energy: 2.474 local terms energy: -134.296353 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -528.486687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.486687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.942930 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -146.148 Base-Backbone interact. energy: 3.180 local terms energy: -144.485989 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -515.728072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.728072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367910 (E_RNA) where: Base-Base interactions energy: -372.870 where: short stacking energy: -143.668 Base-Backbone interact. energy: -0.572 local terms energy: -144.925392 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -441.758688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.758688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.501056 (E_RNA) where: Base-Base interactions energy: -321.538 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.699 local terms energy: -123.264626 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -479.765391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.765391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010927 (E_RNA) where: Base-Base interactions energy: -348.090 where: short stacking energy: -126.033 Base-Backbone interact. energy: -0.753 local terms energy: -135.167836 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -384.784492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.784492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.465446 (E_RNA) where: Base-Base interactions energy: -275.833 where: short stacking energy: -109.694 Base-Backbone interact. energy: 0.207 local terms energy: -126.838784 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 17.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -609.446847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.446847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792755 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.002 local terms energy: -164.195646 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -601.095411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.181753 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.002 local terms energy: -165.074515 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -569.994396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.486074 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.435 local terms energy: -148.075412 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -556.251631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.251631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.991812 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.570 local terms energy: -143.448232 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 3.740 (S_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: 27 Temperature: 1.100000 Total energy: -498.045485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.045485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.851563 (E_RNA) where: Base-Base interactions energy: -372.798 where: short stacking energy: -146.460 Base-Backbone interact. energy: 4.178 local terms energy: -139.231045 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 9.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -527.795998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.795998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.078179 (E_RNA) where: Base-Base interactions energy: -388.397 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.712 local terms energy: -140.968859 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -506.707701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.707701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.741868 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -144.699 Base-Backbone interact. energy: 0.183 local terms energy: -132.794866 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -503.175546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.175546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.744770 (E_RNA) where: Base-Base interactions energy: -368.890 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.690 local terms energy: -139.164868 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -451.726118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.726118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.837233 (E_RNA) where: Base-Base interactions energy: -334.921 where: short stacking energy: -126.078 Base-Backbone interact. energy: -1.542 local terms energy: -123.374321 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -395.471958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.471958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.204314 (E_RNA) where: Base-Base interactions energy: -289.612 where: short stacking energy: -103.730 Base-Backbone interact. energy: -0.335 local terms energy: -116.256806 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 10.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -607.911454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.911454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.180262 (E_RNA) where: Base-Base interactions energy: -437.555 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.214 local terms energy: -170.411792 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -51.069 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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -608.062610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345490 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.004 local terms energy: -167.483227 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -566.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.950834 (E_RNA) where: Base-Base interactions energy: -426.208 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.390 local terms energy: -143.352296 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 3.936 (S_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: 28 Temperature: 1.050000 Total energy: -555.701642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.040020 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.334 local terms energy: -141.315080 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -44.946 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: 28 Temperature: 1.100000 Total energy: -528.689049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.689049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.599392 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.165 local terms energy: -145.716377 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -496.518407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.518407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.467206 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.306 local terms energy: -127.365070 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 5.949 (S_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: 28 Temperature: 1.200000 Total energy: -552.768928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.768928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963231 (E_RNA) where: Base-Base interactions energy: -407.818 where: short stacking energy: -150.907 Base-Backbone interact. energy: 0.452 local terms energy: -145.597165 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -44.249 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: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -486.635927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.635927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.785126 (E_RNA) where: Base-Base interactions energy: -353.569 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.684 local terms energy: -137.531525 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -438.095784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.095784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.844253 (E_RNA) where: Base-Base interactions energy: -335.556 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.043 local terms energy: -118.245906 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 15.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -457.965562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.965562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.519474 (E_RNA) where: Base-Base interactions energy: -342.959 where: short stacking energy: -129.071 Base-Backbone interact. energy: 0.401 local terms energy: -125.961195 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -606.155804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.155804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232993 (E_RNA) where: Base-Base interactions energy: -446.974 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.289 local terms energy: -158.970192 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -602.259296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.259296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.599205 (E_RNA) where: Base-Base interactions energy: -437.341 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.005 local terms energy: -165.253289 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -570.386880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.386880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.351401 (E_RNA) where: Base-Base interactions energy: -415.001 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.263 local terms energy: -159.087391 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -573.020535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.020535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603353 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.873 local terms energy: -149.983549 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -534.818678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.818678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.802575 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -146.913 Base-Backbone interact. energy: 0.585 local terms energy: -137.143789 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -551.844841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.844841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.050720 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.349 local terms energy: -143.808347 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -489.201297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.201297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.623534 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -144.219 Base-Backbone interact. energy: 1.311 local terms energy: -123.937892 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 10.422 (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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -491.784390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.784390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.164566 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -135.963 Base-Backbone interact. energy: -0.657 local terms energy: -121.569310 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 2.380 (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: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -452.511454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.511454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.429399 (E_RNA) where: Base-Base interactions energy: -340.101 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.325 local terms energy: -126.373253 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 13.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -462.323438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.323438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.296346 (E_RNA) where: Base-Base interactions energy: -351.173 where: short stacking energy: -122.938 Base-Backbone interact. energy: -1.178 local terms energy: -113.944480 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -612.092408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.221956 (E_RNA) where: Base-Base interactions energy: -438.081 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.157 local terms energy: -173.983738 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -51.424 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -605.005150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162848 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.000 local terms energy: -168.907598 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.738 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -568.826700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712176 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.644 local terms energy: -155.721616 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -567.796840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.796840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.696299 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.226 local terms energy: -150.706237 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -564.589551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.589551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806171 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.475 local terms energy: -150.169148 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -43.970 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: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -516.132683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.132683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.433797 (E_RNA) where: Base-Base interactions energy: -371.908 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.504 local terms energy: -150.021132 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 6.301 (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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -493.698580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.698580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.785402 (E_RNA) where: Base-Base interactions energy: -367.522 where: short stacking energy: -136.396 Base-Backbone interact. energy: -0.599 local terms energy: -131.664773 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 6.087 (S_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: 30 Temperature: 1.250000 Total energy: -482.329907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.329907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.720716 (E_RNA) where: Base-Base interactions energy: -359.658 where: short stacking energy: -140.596 Base-Backbone interact. energy: 0.452 local terms energy: -130.514811 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -449.450060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.450060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.157117 (E_RNA) where: Base-Base interactions energy: -330.485 where: short stacking energy: -121.493 Base-Backbone interact. energy: -0.617 local terms energy: -125.055532 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -459.398266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.398266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.532650 (E_RNA) where: Base-Base interactions energy: -345.986 where: short stacking energy: -133.103 Base-Backbone interact. energy: -0.108 local terms energy: -125.438653 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -606.999445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.999445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083473 (E_RNA) where: Base-Base interactions energy: -445.981 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.001 local terms energy: -161.101970 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -602.384073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.857682 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.000 local terms energy: -171.159441 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -52.181 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -576.821414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035158 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.700 local terms energy: -159.465798 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -43.478 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -570.103753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.103753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479216 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.416 local terms energy: -153.989515 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -45.315 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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -559.284878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573173 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -156.209 Base-Backbone interact. energy: 0.370 local terms energy: -141.665313 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -42.421 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: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -527.109023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.109023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.518759 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.235 local terms energy: -150.690549 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -499.347330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.347330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.606327 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.537 local terms energy: -140.669510 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 5.259 (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: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -486.752100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.752100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.079470 (E_RNA) where: Base-Base interactions energy: -348.930 where: short stacking energy: -138.614 Base-Backbone interact. energy: -0.277 local terms energy: -142.872748 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -472.691679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.691679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.183171 (E_RNA) where: Base-Base interactions energy: -341.342 where: short stacking energy: -130.748 Base-Backbone interact. energy: -1.463 local terms energy: -136.377907 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -473.371537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.371537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.651557 (E_RNA) where: Base-Base interactions energy: -354.874 where: short stacking energy: -142.253 Base-Backbone interact. energy: 0.116 local terms energy: -129.893155 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 11.280 (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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -606.025920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.025920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283417 (E_RNA) where: Base-Base interactions energy: -450.267 where: short stacking energy: -175.604 Base-Backbone interact. energy: -0.280 local terms energy: -155.735703 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -607.687629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.687629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.726746 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.000 local terms energy: -162.529161 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -48.730 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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -588.454329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.454329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.671419 (E_RNA) where: Base-Base interactions energy: -434.445 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.290 local terms energy: -153.936100 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -45.425 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -568.619507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.157962 (E_RNA) where: Base-Base interactions energy: -412.820 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.164 local terms energy: -156.173969 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -562.043873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.043873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896452 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.137 local terms energy: -143.417068 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -533.625233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.625233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.172791 (E_RNA) where: Base-Base interactions energy: -395.684 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.248 local terms energy: -139.787575 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -505.095051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.095051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.017880 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -142.117 Base-Backbone interact. energy: -1.275 local terms energy: -133.714677 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 4.923 (S_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: 32 Temperature: 1.250000 Total energy: -488.469165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.469165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.386482 (E_RNA) where: Base-Base interactions energy: -364.884 where: short stacking energy: -141.149 Base-Backbone interact. energy: 0.750 local terms energy: -127.252655 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -460.440067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.440067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.696955 (E_RNA) where: Base-Base interactions energy: -339.069 where: short stacking energy: -124.494 Base-Backbone interact. energy: 0.304 local terms energy: -126.931404 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -439.878219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.878219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.520042 (E_RNA) where: Base-Base interactions energy: -334.824 where: short stacking energy: -128.798 Base-Backbone interact. energy: -0.491 local terms energy: -117.204181 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 12.642 (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: 33 Temperature: 0.900000 Total energy: -605.317983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.317983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.401526 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.005 local terms energy: -168.416981 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -599.681581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793001 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.000 local terms energy: -156.752076 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.493 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -569.020833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.393574 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.234 local terms energy: -156.591798 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -569.629796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.629796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325698 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.132 local terms energy: -145.462601 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -543.368220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.368220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648588 (E_RNA) where: Base-Base interactions energy: -404.191 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.485 local terms energy: -142.231260 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -543.392492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.392492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.493919 (E_RNA) where: Base-Base interactions energy: -393.929 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.415 local terms energy: -154.024840 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -510.761572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.761572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992850 (E_RNA) where: Base-Base interactions energy: -373.322 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.628 local terms energy: -142.043423 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 5.231 (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: 33 Temperature: 1.250000 Total energy: -474.788449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.788449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.316428 (E_RNA) where: Base-Base interactions energy: -353.441 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.122 local terms energy: -125.754177 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -475.828630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.828630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.994431 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -139.854 Base-Backbone interact. energy: 2.482 local terms energy: -120.458581 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -35.315 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: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -445.933879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.933879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.689842 (E_RNA) where: Base-Base interactions energy: -341.648 where: short stacking energy: -120.482 Base-Backbone interact. energy: 0.218 local terms energy: -114.260638 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -612.512983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.512983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.716096 (E_RNA) where: Base-Base interactions energy: -449.031 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.001 local terms energy: -163.684385 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -605.903938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.903938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075827 (E_RNA) where: Base-Base interactions energy: -450.853 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.122 local terms energy: -155.100912 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -52.503 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: 34 Temperature: 1.000000 Total energy: -581.746458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.746458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031147 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.256 local terms energy: -158.186377 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -567.692705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.594597 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.327 local terms energy: -155.792969 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -45.966 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -529.525912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.525912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.475116 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.288 local terms energy: -133.915127 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -532.756592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.756592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.994580 (E_RNA) where: Base-Base interactions energy: -392.477 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.164 local terms energy: -143.353469 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 3.238 (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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -511.091021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.091021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.750055 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.901 local terms energy: -139.623680 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -42.171 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: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -469.510780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.510780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.752038 (E_RNA) where: Base-Base interactions energy: -333.215 where: short stacking energy: -120.370 Base-Backbone interact. energy: 0.152 local terms energy: -139.689121 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -32.768 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -470.117191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.117191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.374425 (E_RNA) where: Base-Base interactions energy: -354.701 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.403 local terms energy: -125.270553 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 10.257 (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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -451.670984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.670984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.231446 (E_RNA) where: Base-Base interactions energy: -343.259 where: short stacking energy: -129.862 Base-Backbone interact. energy: -1.439 local terms energy: -115.533653 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 8.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -620.223386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.223386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.468924 (E_RNA) where: Base-Base interactions energy: -449.976 where: short stacking energy: -177.508 Base-Backbone interact. energy: -0.004 local terms energy: -170.488895 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -577.023824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.023824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296142 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.091 local terms energy: -156.583298 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -45.476 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: 35 Temperature: 1.000000 Total energy: -594.055360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.055360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.230147 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.001 local terms energy: -161.753944 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.406 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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -575.015876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.015876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168808 (E_RNA) where: Base-Base interactions energy: -418.589 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.114 local terms energy: -156.466106 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -528.190038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.190038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.338109 (E_RNA) where: Base-Base interactions energy: -391.237 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.172 local terms energy: -141.850033 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -509.330696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.330696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.090914 (E_RNA) where: Base-Base interactions energy: -384.065 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.754 local terms energy: -128.271655 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -41.395 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -515.165419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.165419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.974265 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.272 local terms energy: -131.476696 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 5.809 (S_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: 35 Temperature: 1.250000 Total energy: -475.660748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.660748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.246572 (E_RNA) where: Base-Base interactions energy: -358.190 where: short stacking energy: -139.129 Base-Backbone interact. energy: 0.296 local terms energy: -128.352276 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 10.586 (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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -470.374134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.374134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.295703 (E_RNA) where: Base-Base interactions energy: -359.245 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.919 local terms energy: -111.131665 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -439.968539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.968539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.425747 (E_RNA) where: Base-Base interactions energy: -330.094 where: short stacking energy: -127.215 Base-Backbone interact. energy: -1.143 local terms energy: -124.188552 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 15.457 (S_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: 36 Temperature: 0.900000 Total energy: -614.477714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.477714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.659424 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.001 local terms energy: -169.758905 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -587.879036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.325647 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -155.312 Base-Backbone interact. energy: 0.118 local terms energy: -167.521430 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.225 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: 36 Temperature: 1.000000 Total energy: -592.937434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.359261 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.289 local terms energy: -157.184541 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.955 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -571.509083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.509083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.555982 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.066 local terms energy: -152.968247 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -47.154 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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -538.735720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.735720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.575379 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.301 local terms energy: -149.029818 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -44.636 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -520.050657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.050657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.834637 (E_RNA) where: Base-Base interactions energy: -383.789 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.985 local terms energy: -139.060613 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -497.500428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.500428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.777568 (E_RNA) where: Base-Base interactions energy: -367.659 where: short stacking energy: -134.812 Base-Backbone interact. energy: 0.376 local terms energy: -142.494984 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 12.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -506.306362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.306362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.310589 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -138.578 Base-Backbone interact. energy: -0.126 local terms energy: -131.501167 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -496.593856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.593856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.294146 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -143.712 Base-Backbone interact. energy: 3.819 local terms energy: -126.655611 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -438.982551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.982551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.334440 (E_RNA) where: Base-Base interactions energy: -327.152 where: short stacking energy: -123.260 Base-Backbone interact. energy: -0.515 local terms energy: -117.667232 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 6.352 (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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -615.496064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.496064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.594740 (E_RNA) where: Base-Base interactions energy: -451.018 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.000 local terms energy: -164.576260 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -583.512305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.867251 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.121 local terms energy: -157.454332 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -603.340240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.488418 (E_RNA) where: Base-Base interactions energy: -450.047 where: short stacking energy: -174.810 Base-Backbone interact. energy: -0.005 local terms energy: -153.436642 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.963 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: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -573.951055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.951055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.372404 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.246 local terms energy: -158.879730 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -549.646691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.646691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.908489 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.433 local terms energy: -139.748152 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -489.083806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.083806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.946296 (E_RNA) where: Base-Base interactions energy: -361.299 where: short stacking energy: -131.803 Base-Backbone interact. energy: 1.521 local terms energy: -141.168574 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 11.862 (S_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: 37 Temperature: 1.200000 Total energy: -505.576810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.576810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.608476 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.412 local terms energy: -120.112995 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -510.745084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.745084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845543 (E_RNA) where: Base-Base interactions energy: -373.792 where: short stacking energy: -140.098 Base-Backbone interact. energy: 0.491 local terms energy: -141.544596 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -505.358294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.358294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.932398 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -143.221 Base-Backbone interact. energy: 0.312 local terms energy: -117.419364 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -37.772 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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -427.891958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.891958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.377562 (E_RNA) where: Base-Base interactions energy: -336.417 where: short stacking energy: -120.025 Base-Backbone interact. energy: -0.111 local terms energy: -96.849457 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -611.800572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.800572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.237919 (E_RNA) where: Base-Base interactions energy: -442.760 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.001 local terms energy: -169.476867 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.367 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -584.066703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.271477 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.233 local terms energy: -159.096475 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -608.593025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.593025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.088785 (E_RNA) where: Base-Base interactions energy: -447.346 where: short stacking energy: -174.675 Base-Backbone interact. energy: -0.008 local terms energy: -161.735202 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -571.111963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.111963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425069 (E_RNA) where: Base-Base interactions energy: -419.219 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.084 local terms energy: -152.122520 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -541.629088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.629088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067482 (E_RNA) where: Base-Base interactions energy: -400.815 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.247 local terms energy: -144.364616 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -483.891051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.891051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.661148 (E_RNA) where: Base-Base interactions energy: -351.106 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.189 local terms energy: -143.366020 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 10.770 (S_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: -511.532387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.532387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.228058 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.357 local terms energy: -127.850223 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -37.217 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: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -507.366410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.366410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.274327 (E_RNA) where: Base-Base interactions energy: -364.693 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.125 local terms energy: -145.456869 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 2.908 (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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -486.496420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.496420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.335185 (E_RNA) where: Base-Base interactions energy: -355.152 where: short stacking energy: -128.558 Base-Backbone interact. energy: 0.031 local terms energy: -134.213936 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 2.839 (S_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: 38 Temperature: 1.350000 Total energy: -424.383062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.383062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.420699 (E_RNA) where: Base-Base interactions energy: -319.829 where: short stacking energy: -118.793 Base-Backbone interact. energy: 1.579 local terms energy: -116.170917 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 10.038 (S_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: 39 Temperature: 0.900000 Total energy: -607.390161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721589 (E_RNA) where: Base-Base interactions energy: -447.454 where: short stacking energy: -176.137 Base-Backbone interact. energy: -0.240 local terms energy: -160.028343 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -50.019 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -605.869532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.983254 (E_RNA) where: Base-Base interactions energy: -445.512 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.076 local terms energy: -160.395251 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -587.105208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.298853 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.245 local terms energy: -162.701175 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -568.061173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.061173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243489 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.001 local terms energy: -147.816809 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -536.024468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.024468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.954085 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -143.532 Base-Backbone interact. energy: -0.769 local terms energy: -139.846271 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -552.231143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.231143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478244 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -152.101 Base-Backbone interact. energy: 1.711 local terms energy: -148.504184 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -468.431205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.431205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.390471 (E_RNA) where: Base-Base interactions energy: -352.175 where: short stacking energy: -134.004 Base-Backbone interact. energy: 2.491 local terms energy: -130.706713 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 11.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -484.443126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.443126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.348132 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -141.010 Base-Backbone interact. energy: 2.256 local terms energy: -129.036895 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 4.905 (S_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: -497.446404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.754175 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.012 local terms energy: -126.738064 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -424.175289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.175289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.596677 (E_RNA) where: Base-Base interactions energy: -320.412 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.604 local terms energy: -109.581367 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 6.421 (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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -605.268357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.268357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.429284 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.001 local terms energy: -160.611304 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -603.074226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.074226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162436 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.041 local terms energy: -163.955094 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -575.313247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.313247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961341 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.008 local terms energy: -165.183984 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -47.106 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -570.727819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.727819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128017 (E_RNA) where: Base-Base interactions energy: -408.358 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.739 local terms energy: -162.030606 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -551.620366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.620366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.859766 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.423 local terms energy: -134.778840 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -40.330 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -527.832184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.832184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.506349 (E_RNA) where: Base-Base interactions energy: -387.691 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.065 local terms energy: -142.413676 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -515.074074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.074074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.701151 (E_RNA) where: Base-Base interactions energy: -372.407 where: short stacking energy: -144.378 Base-Backbone interact. energy: 1.075 local terms energy: -146.368874 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -462.949895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.949895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.036088 (E_RNA) where: Base-Base interactions energy: -354.352 where: short stacking energy: -125.979 Base-Backbone interact. energy: 0.277 local terms energy: -120.960925 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 12.086 (S_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: 40 Temperature: 1.300000 Total energy: -529.126614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.126614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.043245 (E_RNA) where: Base-Base interactions energy: -392.254 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.039 local terms energy: -137.751076 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -422.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.592956 (E_RNA) where: Base-Base interactions energy: -313.683 where: short stacking energy: -119.590 Base-Backbone interact. energy: -0.172 local terms energy: -123.738036 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 15.457 (S_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: 41 Temperature: 0.900000 Total energy: -611.542283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.669907 (E_RNA) where: Base-Base interactions energy: -449.232 where: short stacking energy: -176.482 Base-Backbone interact. energy: -0.003 local terms energy: -162.434506 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.255 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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -589.244623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.244623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470260 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.056 local terms energy: -170.810362 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -47.505 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -593.357635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671894 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.003 local terms energy: -164.900171 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -578.616220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700152 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.066 local terms energy: -152.838924 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -45.212 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: 41 Temperature: 1.100000 Total energy: -563.736280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.311777 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.576 local terms energy: -145.881739 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -525.379705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.379705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.627178 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.057 local terms energy: -133.141481 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -510.412811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.412811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.857534 (E_RNA) where: Base-Base interactions energy: -364.526 where: short stacking energy: -132.273 Base-Backbone interact. energy: 0.467 local terms energy: -146.827285 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -551.888994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.888994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271545 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.043 local terms energy: -144.716825 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -455.154987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.154987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.375528 (E_RNA) where: Base-Base interactions energy: -344.387 where: short stacking energy: -137.276 Base-Backbone interact. energy: -1.748 local terms energy: -123.239973 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 14.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -415.914943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.914943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.613251 (E_RNA) where: Base-Base interactions energy: -298.798 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.927 local terms energy: -121.888107 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 5.698 (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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -593.127471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270126 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.001 local terms energy: -155.420248 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.097 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -602.743334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.743334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.955796 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.046 local terms energy: -163.199918 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -579.371873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.371873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594490 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.001 local terms energy: -159.293555 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -586.068395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.293724 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.041 local terms energy: -162.138023 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.478 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -533.963209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.963209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.687986 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.129 local terms energy: -144.906788 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -550.367380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.367380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.453753 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.404 local terms energy: -142.849779 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -43.919 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: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -566.611309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.611309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756359 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -160.892 Base-Backbone interact. energy: 0.037 local terms energy: -141.430018 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -509.142644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.142644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.576099 (E_RNA) where: Base-Base interactions energy: -378.042 where: short stacking energy: -144.493 Base-Backbone interact. energy: 1.461 local terms energy: -134.699011 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -473.663705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.663705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.191424 (E_RNA) where: Base-Base interactions energy: -342.820 where: short stacking energy: -123.217 Base-Backbone interact. energy: -1.634 local terms energy: -137.737328 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -412.494858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.494858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.011361 (E_RNA) where: Base-Base interactions energy: -315.358 where: short stacking energy: -124.024 Base-Backbone interact. energy: -0.659 local terms energy: -103.994994 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -595.611853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.843480 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.002 local terms energy: -160.382645 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -601.383661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.383661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.503191 (E_RNA) where: Base-Base interactions energy: -444.890 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.001 local terms energy: -156.612131 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -581.050793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.411644 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -155.556 Base-Backbone interact. energy: 0.466 local terms energy: -152.089395 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -587.371172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714353 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.001 local terms energy: -159.367678 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -50.994 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -547.188350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.681671 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -149.488 Base-Backbone interact. energy: 1.283 local terms energy: -152.139944 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -565.068164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.068164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.419774 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.005 local terms energy: -148.590976 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -556.156572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582103 (E_RNA) where: Base-Base interactions energy: -412.627 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.973 local terms energy: -142.982482 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -44.722 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: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -499.712695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.348076 (E_RNA) where: Base-Base interactions energy: -362.706 where: short stacking energy: -135.964 Base-Backbone interact. energy: 0.559 local terms energy: -139.338852 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -486.885171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.885171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.867364 (E_RNA) where: Base-Base interactions energy: -368.343 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.264 local terms energy: -129.639521 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 10.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -417.657886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.657886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.805218 (E_RNA) where: Base-Base interactions energy: -312.130 where: short stacking energy: -115.441 Base-Backbone interact. energy: -0.690 local terms energy: -118.985430 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 14.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -611.487162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.487162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.554077 (E_RNA) where: Base-Base interactions energy: -450.686 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.002 local terms energy: -160.865488 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.954 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: 44 Temperature: 0.950000 Total energy: -600.062654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.303393 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.001 local terms energy: -162.209634 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -50.381 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -602.908657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.908657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.537348 (E_RNA) where: Base-Base interactions energy: -439.325 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.001 local terms energy: -164.211221 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -580.291708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.736609 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.002 local terms energy: -152.857986 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -48.951 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -583.535744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758876 (E_RNA) where: Base-Base interactions energy: -431.965 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.009 local terms energy: -151.784555 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -529.147583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.147583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.871441 (E_RNA) where: Base-Base interactions energy: -389.691 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.181 local terms energy: -144.372825 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -555.893024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.893024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415358 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -151.976 Base-Backbone interact. energy: 1.302 local terms energy: -153.105202 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -45.768 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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -507.616140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.616140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.423283 (E_RNA) where: Base-Base interactions energy: -368.899 where: short stacking energy: -137.596 Base-Backbone interact. energy: 1.619 local terms energy: -142.268444 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -443.662543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.662543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.063416 (E_RNA) where: Base-Base interactions energy: -328.449 where: short stacking energy: -123.664 Base-Backbone interact. energy: 0.484 local terms energy: -128.098087 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 12.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -460.508893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.508893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.540961 (E_RNA) where: Base-Base interactions energy: -344.619 where: short stacking energy: -120.744 Base-Backbone interact. energy: 1.688 local terms energy: -130.610365 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 13.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -604.269245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.269245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.527501 (E_RNA) where: Base-Base interactions energy: -445.136 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.002 local terms energy: -159.389358 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -607.445608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.868473 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.005 local terms energy: -167.537133 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -604.830646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.830646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.958138 (E_RNA) where: Base-Base interactions energy: -445.844 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.000 local terms energy: -159.113981 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -585.866249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334793 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.006 local terms energy: -163.942205 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -568.630261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.112274 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.002 local terms energy: -152.012381 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -44.479 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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -562.318882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.318882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024672 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.575 local terms energy: -149.496050 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -46.306 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -523.589811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.589811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.983387 (E_RNA) where: Base-Base interactions energy: -393.558 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.173 local terms energy: -134.317925 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -507.765978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.765978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.811793 (E_RNA) where: Base-Base interactions energy: -374.577 where: short stacking energy: -138.955 Base-Backbone interact. energy: 4.504 local terms energy: -139.738792 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -440.442219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.442219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.388940 (E_RNA) where: Base-Base interactions energy: -338.427 where: short stacking energy: -127.287 Base-Backbone interact. energy: -1.886 local terms energy: -109.075534 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -467.872478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.872478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.300739 (E_RNA) where: Base-Base interactions energy: -351.917 where: short stacking energy: -128.738 Base-Backbone interact. energy: 1.815 local terms energy: -129.198343 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -613.383227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.383227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.588264 (E_RNA) where: Base-Base interactions energy: -444.212 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.002 local terms energy: -169.374089 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -599.706995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.706995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936041 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.043 local terms energy: -164.992165 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -47.669 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -595.743051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.743051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.165952 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.002 local terms energy: -160.718003 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -51.811 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -589.950761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.950761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100902 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.002 local terms energy: -157.293368 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.810 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -578.183352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474426 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -158.252 Base-Backbone interact. energy: 0.361 local terms energy: -155.749686 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -559.118012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204702 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.319 local terms energy: -147.472931 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -522.085740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.085740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.777405 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -145.504 Base-Backbone interact. energy: 0.725 local terms energy: -132.531199 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -514.851047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.851047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840854 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.097 local terms energy: -134.424846 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 8.990 (S_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: 46 Temperature: 1.300000 Total energy: -471.482126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.482126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.034786 (E_RNA) where: Base-Base interactions energy: -354.743 where: short stacking energy: -129.380 Base-Backbone interact. energy: -0.940 local terms energy: -126.351536 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 10.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -425.476057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.476057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.433412 (E_RNA) where: Base-Base interactions energy: -316.469 where: short stacking energy: -116.197 Base-Backbone interact. energy: -2.148 local terms energy: -120.817213 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 13.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -608.897057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.897057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.059071 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.001 local terms energy: -163.066328 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -53.011 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -597.358858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439711 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.001 local terms energy: -160.379891 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -597.919429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.919429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.939265 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.002 local terms energy: -155.656247 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.787 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -597.546595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.546595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.752874 (E_RNA) where: Base-Base interactions energy: -443.084 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.017 local terms energy: -154.652177 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.395 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -591.365943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799828 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.281 local terms energy: -154.306838 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -522.956276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.956276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522170 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.441 local terms energy: -136.314474 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -41.317 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -546.920821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.920821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086932 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.233 local terms energy: -144.068159 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -44.350 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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -511.393910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.393910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.314834 (E_RNA) where: Base-Base interactions energy: -382.797 where: short stacking energy: -136.725 Base-Backbone interact. energy: 1.246 local terms energy: -132.798910 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -472.331558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.331558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.232284 (E_RNA) where: Base-Base interactions energy: -354.663 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.824 local terms energy: -128.745085 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -411.950349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.950349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.400423 (E_RNA) where: Base-Base interactions energy: -305.443 where: short stacking energy: -123.564 Base-Backbone interact. energy: -1.762 local terms energy: -120.194979 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 15.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -612.238980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.238980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.441260 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.001 local terms energy: -170.466754 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -52.282 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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -601.340336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372610 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.003 local terms energy: -164.569290 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.022 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: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -597.346770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.346770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.622331 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.019 local terms energy: -157.109008 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.355 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -595.542575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.542575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781565 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.003 local terms energy: -158.005355 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.819 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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -532.491694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.491694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.476327 (E_RNA) where: Base-Base interactions energy: -386.476 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.048 local terms energy: -148.183740 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -577.755953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.755953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.793941 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.156 local terms energy: -145.392330 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.854 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -520.090932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.090932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.286080 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.081 local terms energy: -130.909972 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -540.253320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565735 (E_RNA) where: Base-Base interactions energy: -404.228 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.335 local terms energy: -136.002531 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -494.237891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.237891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.058540 (E_RNA) where: Base-Base interactions energy: -366.216 where: short stacking energy: -134.489 Base-Backbone interact. energy: 0.193 local terms energy: -139.035570 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 10.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -395.492356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.492356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.809061 (E_RNA) where: Base-Base interactions energy: -287.798 where: short stacking energy: -106.395 Base-Backbone interact. energy: 0.001 local terms energy: -115.011777 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -606.153891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.153891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.200168 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -176.797 Base-Backbone interact. energy: -0.001 local terms energy: -162.327368 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.170 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -607.978958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.978958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.116322 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.007 local terms energy: -169.974611 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -604.444655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.444655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.728198 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.002 local terms energy: -167.987658 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -580.974887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.364814 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.003 local terms energy: -148.743365 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -50.432 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -536.057966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.489356 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -142.357 Base-Backbone interact. energy: 0.154 local terms energy: -141.963364 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -582.693203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.693203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002974 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.045 local terms energy: -147.145631 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.368 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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -533.345572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.345572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.911949 (E_RNA) where: Base-Base interactions energy: -400.884 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.007 local terms energy: -133.021437 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -548.504180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.504180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.653898 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.135 local terms energy: -146.994452 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -478.154377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.037129 (E_RNA) where: Base-Base interactions energy: -354.470 where: short stacking energy: -129.595 Base-Backbone interact. energy: 0.626 local terms energy: -132.193623 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 7.883 (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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -412.927244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.927244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.347479 (E_RNA) where: Base-Base interactions energy: -307.881 where: short stacking energy: -118.990 Base-Backbone interact. energy: 3.251 local terms energy: -121.717522 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 13.420 (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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -613.780804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.780804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.897824 (E_RNA) where: Base-Base interactions energy: -454.427 where: short stacking energy: -175.788 Base-Backbone interact. energy: -0.006 local terms energy: -159.464364 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -606.145497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.145497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.687726 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -174.589 Base-Backbone interact. energy: -0.175 local terms energy: -162.774176 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -51.539 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -597.088995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.088995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324931 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.053 local terms energy: -160.698918 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -603.851441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.188870 (E_RNA) where: Base-Base interactions energy: -449.062 where: short stacking energy: -172.043 Base-Backbone interact. energy: 0.130 local terms energy: -155.256319 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -50.578 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: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -581.711465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.711465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.766797 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.013 local terms energy: -150.447265 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.805 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: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -519.584982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.584982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.360254 (E_RNA) where: Base-Base interactions energy: -376.229 where: short stacking energy: -140.918 Base-Backbone interact. energy: 6.130 local terms energy: -151.701358 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -559.321258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.321258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743607 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.453 local terms energy: -147.590665 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -547.411892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.411892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.636986 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.047 local terms energy: -133.891190 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -483.076730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.076730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.266719 (E_RNA) where: Base-Base interactions energy: -360.945 where: short stacking energy: -137.530 Base-Backbone interact. energy: 1.047 local terms energy: -133.368103 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 10.190 (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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -401.038697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.038697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.564772 (E_RNA) where: Base-Base interactions energy: -297.703 where: short stacking energy: -110.688 Base-Backbone interact. energy: 0.750 local terms energy: -117.611674 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 13.526 (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: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -605.586956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.586956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.767493 (E_RNA) where: Base-Base interactions energy: -446.835 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.001 local terms energy: -158.931517 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -51.647 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: 51 Temperature: 0.950000 Total energy: -610.143852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.143852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.280673 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.252 local terms energy: -169.334913 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -597.196376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.196376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298459 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.001 local terms energy: -163.884672 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -590.278067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663708 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.002 local terms energy: -158.296411 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -580.581813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.581813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.827429 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.013 local terms energy: -149.165741 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -564.614254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.614254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943123 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.939 local terms energy: -149.586642 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -507.762503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.762503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.630040 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -136.128 Base-Backbone interact. energy: 0.137 local terms energy: -141.309553 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -553.391332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.391332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.726872 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.038 local terms energy: -144.588717 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -46.278 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -466.979296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.979296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.381730 (E_RNA) where: Base-Base interactions energy: -337.809 where: short stacking energy: -130.995 Base-Backbone interact. energy: 1.421 local terms energy: -141.993635 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 11.402 (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: 51 Temperature: 1.350000 Total energy: -415.948402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.948402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.956364 (E_RNA) where: Base-Base interactions energy: -298.405 where: short stacking energy: -104.358 Base-Backbone interact. energy: 0.110 local terms energy: -127.661743 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 10.008 (S_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: 52 Temperature: 0.900000 Total energy: -608.558970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.697262 (E_RNA) where: Base-Base interactions energy: -446.454 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.001 local terms energy: -162.242499 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -602.733294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.733294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106398 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.001 local terms energy: -164.776420 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -600.881776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.881776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067895 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.005 local terms energy: -164.284516 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.646 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -594.704557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.838955 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.004 local terms energy: -153.374307 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -580.205561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.441801 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.001 local terms energy: -151.614877 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.225 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -555.267179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.267179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.577650 (E_RNA) where: Base-Base interactions energy: -419.419 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.327 local terms energy: -135.832415 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -44.903 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -542.075766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.075766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.464495 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.094 local terms energy: -132.568298 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -510.850924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.850924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.217867 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.278 local terms energy: -125.922417 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -37.863 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -476.695354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.695354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.944313 (E_RNA) where: Base-Base interactions energy: -362.399 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.436 local terms energy: -127.715835 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 12.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -386.036052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.036052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.016351 (E_RNA) where: Base-Base interactions energy: -295.584 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.995 local terms energy: -97.437336 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -607.493486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.493486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.661675 (E_RNA) where: Base-Base interactions energy: -437.559 where: short stacking energy: -170.035 Base-Backbone interact. energy: 0.082 local terms energy: -170.184346 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.911 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: 53 Temperature: 0.950000 Total energy: -616.854768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.854768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.141812 (E_RNA) where: Base-Base interactions energy: -448.879 where: short stacking energy: -173.419 Base-Backbone interact. energy: -0.005 local terms energy: -168.257904 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.841 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: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -590.412243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.757282 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.004 local terms energy: -158.389467 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -587.756389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.756389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887532 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.292 local terms energy: -154.956972 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.870 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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -580.098776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.098776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.460022 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.004 local terms energy: -154.685321 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -47.745 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -560.971163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.971163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.225714 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.384 local terms energy: -152.269494 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -545.009298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.009298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465034 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.145 local terms energy: -145.244549 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -515.829603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.829603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.280659 (E_RNA) where: Base-Base interactions energy: -385.279 where: short stacking energy: -142.471 Base-Backbone interact. energy: 0.322 local terms energy: -131.324161 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -482.904770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.904770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.804829 (E_RNA) where: Base-Base interactions energy: -361.632 where: short stacking energy: -143.110 Base-Backbone interact. energy: 1.020 local terms energy: -132.192351 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 9.900 (S_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: 53 Temperature: 1.350000 Total energy: -402.655643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.655643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.288483 (E_RNA) where: Base-Base interactions energy: -306.500 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.058 local terms energy: -105.729541 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -614.338850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.338850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.424708 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.001 local terms energy: -168.827922 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -613.445790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.445790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.749026 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.000 local terms energy: -166.069144 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -601.781995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.018601 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.292 local terms energy: -159.144303 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -582.177406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.177406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362822 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.431 local terms energy: -157.233644 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -579.765037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.765037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.823827 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.156 local terms energy: -148.184241 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -553.286272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.844740 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -148.233 Base-Backbone interact. energy: -1.662 local terms energy: -146.659767 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -566.999956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.353416 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.609 local terms energy: -152.916651 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -46.353 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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -511.240903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.240903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.180398 (E_RNA) where: Base-Base interactions energy: -368.444 where: short stacking energy: -137.455 Base-Backbone interact. energy: 0.014 local terms energy: -148.018636 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -424.390444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.390444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.488283 (E_RNA) where: Base-Base interactions energy: -300.873 where: short stacking energy: -122.006 Base-Backbone interact. energy: 0.003 local terms energy: -133.618695 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -455.275983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.275983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.529877 (E_RNA) where: Base-Base interactions energy: -335.166 where: short stacking energy: -121.856 Base-Backbone interact. energy: -0.786 local terms energy: -127.577733 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 8.254 (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: 55 Temperature: 0.900000 Total energy: -610.174486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.174486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.354028 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.006 local terms energy: -171.752516 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -605.570874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.570874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.756506 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.002 local terms energy: -167.546118 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -594.547005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.547005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664601 (E_RNA) where: Base-Base interactions energy: -437.034 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.003 local terms energy: -157.628305 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -583.442121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.442121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784073 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.004 local terms energy: -149.144911 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.174 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -587.183550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.183550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.358744 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -165.493 Base-Backbone interact. energy: 1.042 local terms energy: -154.548223 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -50.089 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: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -558.885071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.885071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341684 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.167 local terms energy: -154.451234 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -542.051647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.051647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.801211 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -148.990 Base-Backbone interact. energy: -1.638 local terms energy: -138.727723 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -512.255267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.255267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.586028 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -135.802 Base-Backbone interact. energy: 0.995 local terms energy: -138.109800 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -417.913565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.913565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.487892 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -115.822 Base-Backbone interact. energy: -0.091 local terms energy: -107.075896 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 7.574 (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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -450.072317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.072317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.626911 (E_RNA) where: Base-Base interactions energy: -337.779 where: short stacking energy: -121.963 Base-Backbone interact. energy: 0.058 local terms energy: -123.905444 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 11.555 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -610.040363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.040363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.072446 (E_RNA) where: Base-Base interactions energy: -444.461 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.001 local terms energy: -165.610946 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.266 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -603.801163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.801163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.858898 (E_RNA) where: Base-Base interactions energy: -441.579 where: short stacking energy: -171.935 Base-Backbone interact. energy: 1.065 local terms energy: -163.344877 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.410 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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -587.477261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068572 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.157 local terms energy: -157.262506 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -582.910129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014259 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.002 local terms energy: -154.780780 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -569.186229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344375 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.194 local terms energy: -145.430908 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -46.725 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -562.525134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.525134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.040059 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.005 local terms energy: -136.849052 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -48.433 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -549.993677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.993677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432935 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.251 local terms energy: -140.199628 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -492.978674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.291638 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.416 local terms energy: -116.202022 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -468.293599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.293599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.824816 (E_RNA) where: Base-Base interactions energy: -339.683 where: short stacking energy: -139.156 Base-Backbone interact. energy: 1.605 local terms energy: -139.605036 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -443.758552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.758552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.635877 (E_RNA) where: Base-Base interactions energy: -337.604 where: short stacking energy: -132.867 Base-Backbone interact. energy: -1.174 local terms energy: -114.857018 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 9.877 (S_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: 57 Temperature: 0.900000 Total energy: -608.807455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.807455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.899530 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.166 local terms energy: -167.359245 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -47.678 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -605.884683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.884683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.487684 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.502 local terms energy: -170.803237 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -595.361481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.361481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682692 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.000 local terms energy: -169.121882 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -588.500821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.781526 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.001 local terms energy: -163.386728 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -567.984465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.984465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074748 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -162.219 Base-Backbone interact. energy: -1.078 local terms energy: -140.663551 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -45.861 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -556.364508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.676939 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.313 local terms energy: -142.952443 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -570.082066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.285416 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.004 local terms energy: -151.369993 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -48.380 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -499.858541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.858541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.546976 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -134.753 Base-Backbone interact. energy: 4.565 local terms energy: -130.820776 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -495.220043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.220043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.779455 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -145.790 Base-Backbone interact. energy: 2.072 local terms energy: -136.529077 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -446.043208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.043208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.131178 (E_RNA) where: Base-Base interactions energy: -333.416 where: short stacking energy: -119.905 Base-Backbone interact. energy: -1.978 local terms energy: -116.736899 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -609.713465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.713465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.862200 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.007 local terms energy: -163.178061 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -603.806364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967281 (E_RNA) where: Base-Base interactions energy: -440.722 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.007 local terms energy: -163.238588 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.921 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: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -598.045941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.045941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.080514 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.016 local terms energy: -160.703263 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.325 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -588.588046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.588046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.820187 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.000 local terms energy: -156.732166 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -48.742 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -560.842502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.842502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103841 (E_RNA) where: Base-Base interactions energy: -417.368 where: short stacking energy: -158.200 Base-Backbone interact. energy: -1.334 local terms energy: -142.402166 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -552.009230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.009230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473512 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.662 local terms energy: -147.347059 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -503.931627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.931627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823949 (E_RNA) where: Base-Base interactions energy: -370.801 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.045 local terms energy: -133.977687 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -549.202777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.202777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526702 (E_RNA) where: Base-Base interactions energy: -408.946 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.017 local terms energy: -140.563666 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -494.065145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.065145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.931784 (E_RNA) where: Base-Base interactions energy: -370.393 where: short stacking energy: -139.103 Base-Backbone interact. energy: -0.555 local terms energy: -131.778434 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -427.099341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.099341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.492555 (E_RNA) where: Base-Base interactions energy: -319.600 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.564 local terms energy: -116.327785 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -36.300 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -602.688075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.688075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769284 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.243 local terms energy: -163.497735 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -609.908523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.908523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.108059 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.041 local terms energy: -166.412873 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -52.181 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -596.301705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412531 (E_RNA) where: Base-Base interactions energy: -425.551 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.001 local terms energy: -170.860583 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -599.651758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.651758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772013 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -174.433 Base-Backbone interact. energy: -0.002 local terms energy: -157.003247 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -564.609559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.089603 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -156.341 Base-Backbone interact. energy: 0.824 local terms energy: -149.335270 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -545.986176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.986176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.157157 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.125 local terms energy: -144.159029 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -507.367959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.367959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.792042 (E_RNA) where: Base-Base interactions energy: -370.024 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.215 local terms energy: -139.552986 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -566.579514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879091 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.004 local terms energy: -147.878752 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.702 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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -490.320948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.320948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.994265 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -142.780 Base-Backbone interact. energy: 0.958 local terms energy: -125.598375 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -444.588850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.588850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.353259 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -121.277 Base-Backbone interact. energy: 5.631 local terms energy: -121.629224 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -37.475 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: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -609.470402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.470402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.970651 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.002 local terms energy: -164.400163 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -607.138285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.138285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.303843 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.001 local terms energy: -165.015949 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -604.772913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996510 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.123 local terms energy: -168.055884 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -592.960983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257908 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.459 local terms energy: -163.438227 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -538.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.549768 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.156 local terms energy: -143.096939 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -45.243 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -563.367816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.367816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.689739 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.916 local terms energy: -142.230738 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -567.515389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.707828 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.002 local terms energy: -147.323541 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -51.135 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -507.020157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.020157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.364662 (E_RNA) where: Base-Base interactions energy: -373.169 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.172 local terms energy: -135.023966 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -480.029038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.029038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.547783 (E_RNA) where: Base-Base interactions energy: -365.997 where: short stacking energy: -131.256 Base-Backbone interact. energy: 0.633 local terms energy: -119.711493 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -441.519467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.519467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.027762 (E_RNA) where: Base-Base interactions energy: -335.720 where: short stacking energy: -124.038 Base-Backbone interact. energy: 0.616 local terms energy: -111.923111 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -611.922955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.922955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.208605 (E_RNA) where: Base-Base interactions energy: -445.791 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.005 local terms energy: -166.412806 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.853 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: 61 Temperature: 0.950000 Total energy: -603.900542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.048760 (E_RNA) where: Base-Base interactions energy: -435.549 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.238 local terms energy: -168.261654 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -51.369 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: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -592.738607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.738607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878615 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.001 local terms energy: -160.532824 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.629 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: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -596.614906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874433 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.461432 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -51.472 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: 61 Temperature: 1.100000 Total energy: -553.580574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.580574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.361970 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.003 local terms energy: -149.641279 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -580.043297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.043297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523918 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.044 local terms energy: -146.318736 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -556.453997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643383 (E_RNA) where: Base-Base interactions energy: -413.154 where: short stacking energy: -158.463 Base-Backbone interact. energy: -1.370 local terms energy: -142.274162 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -481.376912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.376912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.197920 (E_RNA) where: Base-Base interactions energy: -357.307 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.482 local terms energy: -132.698277 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -487.171371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.171371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.291627 (E_RNA) where: Base-Base interactions energy: -357.798 where: short stacking energy: -130.202 Base-Backbone interact. energy: -0.094 local terms energy: -131.399419 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -434.603422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.603422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.128524 (E_RNA) where: Base-Base interactions energy: -318.317 where: short stacking energy: -119.791 Base-Backbone interact. energy: -1.796 local terms energy: -121.014998 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -610.003691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.003691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191267 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.000 local terms energy: -162.941215 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.536 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: 62 Temperature: 0.950000 Total energy: -594.652612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.652612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.739913 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.009 local terms energy: -149.893599 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -49.719 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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -608.937775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.937775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.088853 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.001 local terms energy: -164.649881 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.278 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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -585.583686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.583686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.729072 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.124 local terms energy: -157.580454 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -583.452231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880239 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.157 local terms energy: -158.509723 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -557.560167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.034522 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.035 local terms energy: -150.445817 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -543.270101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.270101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824059 (E_RNA) where: Base-Base interactions energy: -408.904 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.535 local terms energy: -134.384691 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -482.796718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.796718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.535483 (E_RNA) where: Base-Base interactions energy: -368.533 where: short stacking energy: -140.005 Base-Backbone interact. energy: 0.689 local terms energy: -122.691917 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 7.739 (S_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: 62 Temperature: 1.300000 Total energy: -436.972544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.972544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.446862 (E_RNA) where: Base-Base interactions energy: -314.199 where: short stacking energy: -121.307 Base-Backbone interact. energy: -1.138 local terms energy: -133.109701 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 11.474 (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: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -469.736389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.736389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.656951 (E_RNA) where: Base-Base interactions energy: -351.765 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.161 local terms energy: -119.730610 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -618.951438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.951438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.082364 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.001 local terms energy: -173.190918 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -602.508978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247579 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.000 local terms energy: -163.371159 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -590.900032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.900032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047545 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -165.383 Base-Backbone interact. energy: 0.282 local terms energy: -154.274070 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -588.223772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.223772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496502 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -155.388777 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -584.959470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.959470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602867 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.000 local terms energy: -153.711231 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -51.657 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -546.977434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.397324 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.839 local terms energy: -138.870588 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -537.374616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.374616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.320613 (E_RNA) where: Base-Base interactions energy: -390.978 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.007 local terms energy: -147.335673 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -443.690492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.690492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.485846 (E_RNA) where: Base-Base interactions energy: -321.533 where: short stacking energy: -122.971 Base-Backbone interact. energy: -1.925 local terms energy: -127.028128 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -481.189053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.189053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.104312 (E_RNA) where: Base-Base interactions energy: -355.547 where: short stacking energy: -125.911 Base-Backbone interact. energy: -0.155 local terms energy: -128.567140 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -481.603499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.603499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.226915 (E_RNA) where: Base-Base interactions energy: -358.943 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.155 local terms energy: -126.128156 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 3.623 (S_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: 64 Temperature: 0.900000 Total energy: -606.836173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.086553 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.000 local terms energy: -169.662188 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -602.831407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223877 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.297 local terms energy: -160.352278 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -52.244 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: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -585.435662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.435662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576053 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -166.724 Base-Backbone interact. energy: 0.220 local terms energy: -154.759531 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -593.495632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591485 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.044 local terms energy: -155.176061 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -595.942719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138629 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.001 local terms energy: -158.488607 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -568.369212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602359 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.551 local terms energy: -146.139835 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -43.415 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: 64 Temperature: 1.200000 Total energy: -540.562067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.562067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.852817 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.047 local terms energy: -130.072932 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -40.148 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: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -444.373861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.373861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.961448 (E_RNA) where: Base-Base interactions energy: -348.472 where: short stacking energy: -126.672 Base-Backbone interact. energy: -0.210 local terms energy: -105.279995 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -495.983956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.983956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.332911 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -134.734 Base-Backbone interact. energy: 3.838 local terms energy: -138.727415 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -503.657788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.657788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.600326 (E_RNA) where: Base-Base interactions energy: -375.227 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.486 local terms energy: -132.887304 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 4.943 (S_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: 65 Temperature: 0.900000 Total energy: -610.560435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.036058 (E_RNA) where: Base-Base interactions energy: -445.737 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.000 local terms energy: -165.298841 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -596.697873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.697873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251531 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.818854 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -598.490183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.490183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602746 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -172.903 Base-Backbone interact. energy: -0.001 local terms energy: -159.660384 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -593.938373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.938373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192510 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.002 local terms energy: -160.866406 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -590.206459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.206459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825372 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.003 local terms energy: -164.009716 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.420 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -546.939347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.225949 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.061 local terms energy: -141.890819 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.220 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -542.902944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.902944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.067627 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.524 local terms energy: -126.957814 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -462.121188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.121188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.933243 (E_RNA) where: Base-Base interactions energy: -341.232 where: short stacking energy: -112.469 Base-Backbone interact. energy: -1.800 local terms energy: -120.900793 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -485.255340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.255340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.377758 (E_RNA) where: Base-Base interactions energy: -367.224 where: short stacking energy: -135.361 Base-Backbone interact. energy: 1.050 local terms energy: -121.204052 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -541.942922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.942922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.426800 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.003 local terms energy: -139.019795 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -48.499 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: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -614.843336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.843336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.033682 (E_RNA) where: Base-Base interactions energy: -448.127 where: short stacking energy: -175.398 Base-Backbone interact. energy: -0.238 local terms energy: -166.872923 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -603.327832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.327832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583289 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.004 local terms energy: -161.527610 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -602.006807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.006807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443184 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.010 local terms energy: -170.738071 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -601.656947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.656947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.165266 (E_RNA) where: Base-Base interactions energy: -443.141 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.394 local terms energy: -158.629595 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -555.240761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.240761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.644216 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -160.333 Base-Backbone interact. energy: 0.110 local terms energy: -147.070147 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -587.205927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609155 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.001 local terms energy: -158.155447 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.359 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -443.146452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.146452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.152076 (E_RNA) where: Base-Base interactions energy: -335.520 where: short stacking energy: -123.491 Base-Backbone interact. energy: 3.799 local terms energy: -116.431208 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -529.157778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.456724 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -149.462 Base-Backbone interact. energy: 0.735 local terms energy: -130.501093 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -553.082891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.082891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.324875 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.592 local terms energy: -140.440863 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -470.563607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.563607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.910199 (E_RNA) where: Base-Base interactions energy: -344.926 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.712 local terms energy: -126.272380 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 1.347 (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: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -625.715888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.715888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.823266 (E_RNA) where: Base-Base interactions energy: -456.247 where: short stacking energy: -179.454 Base-Backbone interact. energy: -0.001 local terms energy: -169.575455 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -600.623854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.709983 (E_RNA) where: Base-Base interactions energy: -439.709 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.576 local terms energy: -160.425597 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -593.449416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.449416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.577266 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.009 local terms energy: -157.777726 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -604.540347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.540347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557477 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.001 local terms energy: -170.517381 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.322 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -554.986082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.344878 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.343 local terms energy: -145.966581 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -576.812901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.812901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975079 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.076 local terms energy: -147.442665 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -450.862695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.862695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.740534 (E_RNA) where: Base-Base interactions energy: -331.342 where: short stacking energy: -128.109 Base-Backbone interact. energy: -1.004 local terms energy: -125.393772 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -559.216667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.216667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633817 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.002 local terms energy: -149.424419 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -527.692072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.916970 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -149.275 Base-Backbone interact. energy: -1.331 local terms energy: -120.618043 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -40.351 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: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -463.184761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.184761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.259164 (E_RNA) where: Base-Base interactions energy: -338.283 where: short stacking energy: -130.315 Base-Backbone interact. energy: -0.969 local terms energy: -131.007067 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -608.433880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.433880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.776574 (E_RNA) where: Base-Base interactions energy: -444.080 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.002 local terms energy: -164.694151 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -608.489317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.709376 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.005 local terms energy: -167.811207 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.623 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: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -600.268475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.436085 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.001 local terms energy: -157.965292 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -52.143 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: 68 Temperature: 1.050000 Total energy: -586.787759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.787759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.024521 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.019 local terms energy: -153.098143 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -581.722800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.722800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034363 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.575 local terms energy: -145.247257 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -49.154 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: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -556.260092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.260092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.504148 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.005 local terms energy: -140.762977 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -566.044005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228392 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.041 local terms energy: -140.186199 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -48.475 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -452.839519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.839519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.878881 (E_RNA) where: Base-Base interactions energy: -332.609 where: short stacking energy: -122.420 Base-Backbone interact. energy: -1.086 local terms energy: -125.183807 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -542.607299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.607299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019115 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -148.851 Base-Backbone interact. energy: -1.255 local terms energy: -140.123401 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -484.077155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.077155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.988161 (E_RNA) where: Base-Base interactions energy: -366.592 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.328 local terms energy: -119.068780 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -605.122248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.122248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131813 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.007 local terms energy: -161.358405 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.248 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -602.267583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.466280 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.156 local terms energy: -156.300184 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.130 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -598.092952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.092952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307650 (E_RNA) where: Base-Base interactions energy: -441.210 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.000 local terms energy: -157.097075 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.719 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.327693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721472 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.173 local terms energy: -152.374251 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -586.108511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.357100 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.002 local terms energy: -154.104158 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -551.343660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757538 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.002 local terms energy: -154.411514 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -556.839310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237925 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.004 local terms energy: -137.248650 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -541.819444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.819444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.251212 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -155.284 Base-Backbone interact. energy: 0.576 local terms energy: -133.192183 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -424.261676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.261676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.870398 (E_RNA) where: Base-Base interactions energy: -328.900 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.905 local terms energy: -102.066182 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 7.609 (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: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -501.306969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.306969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.193760 (E_RNA) where: Base-Base interactions energy: -375.436 where: short stacking energy: -135.229 Base-Backbone interact. energy: 0.045 local terms energy: -131.802596 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 5.887 (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: 70 Temperature: 0.900000 Total energy: -604.356694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.356694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606838 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.001 local terms energy: -166.436315 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.967 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: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -607.812466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.812466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931613 (E_RNA) where: Base-Base interactions energy: -443.317 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.047 local terms energy: -164.568159 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -51.109 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: 70 Temperature: 1.000000 Total energy: -587.722961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.722961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966647 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.025 local terms energy: -159.149285 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -600.660415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.660415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870592 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.589 local terms energy: -158.257474 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -544.064911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.064911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499282 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -156.287 Base-Backbone interact. energy: 0.402 local terms energy: -140.376993 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -587.641870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.641870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.860992 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.002 local terms energy: -151.227584 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -559.300371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018479 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.017 local terms energy: -138.686511 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -548.217986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672539 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.390 local terms energy: -148.000748 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -492.881543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.881543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.823738 (E_RNA) where: Base-Base interactions energy: -361.177 where: short stacking energy: -132.161 Base-Backbone interact. energy: 1.724 local terms energy: -134.370541 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -409.570062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.570062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.195470 (E_RNA) where: Base-Base interactions energy: -310.216 where: short stacking energy: -113.179 Base-Backbone interact. energy: -1.055 local terms energy: -110.924688 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 12.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -608.691944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.691944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087976 (E_RNA) where: Base-Base interactions energy: -446.508 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.041 local terms energy: -162.538673 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -604.753109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.753109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.799567 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.003 local terms energy: -162.312764 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -52.996 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -595.050301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.050301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413804 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.003 local terms energy: -159.080149 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.262 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: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -589.015038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.253636 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.051 local terms energy: -152.449815 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.532 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -547.010785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.010785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.516682 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.165 local terms energy: -141.087651 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -39.792 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -567.610205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.610205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914156 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.013 local terms energy: -151.179812 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -573.215617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.424810 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.031 local terms energy: -142.843133 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.841 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: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -512.521986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.521986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.116090 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -142.972 Base-Backbone interact. energy: 3.249 local terms energy: -132.457305 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -544.908645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.908645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340157 (E_RNA) where: Base-Base interactions energy: -401.721 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.554 local terms energy: -143.065577 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -440.440356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.440356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.527266 (E_RNA) where: Base-Base interactions energy: -333.575 where: short stacking energy: -130.174 Base-Backbone interact. energy: 0.856 local terms energy: -112.807801 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -604.309837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.309837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.598823 (E_RNA) where: Base-Base interactions energy: -437.179 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.002 local terms energy: -167.417510 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -613.005043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.005043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.448389 (E_RNA) where: Base-Base interactions energy: -445.581 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.156 local terms energy: -167.711430 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -606.063949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.085330 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.002 local terms energy: -161.217998 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -594.769079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.769079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.215810 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.615017 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -50.348 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -580.994478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.072735 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.004 local terms energy: -148.470365 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -51.351 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -559.940113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.940113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076403 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.003 local terms energy: -137.804445 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -44.984 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -566.238934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.602314 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.243 local terms energy: -145.681917 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -497.905146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.905146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.961817 (E_RNA) where: Base-Base interactions energy: -374.617 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.141 local terms energy: -124.203172 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -36.594 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -531.369744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.369744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.670160 (E_RNA) where: Base-Base interactions energy: -395.384 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.979 local terms energy: -136.138386 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -429.864681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.864681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.479213 (E_RNA) where: Base-Base interactions energy: -317.721 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.952 local terms energy: -123.807104 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 12.615 (S_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: 73 Temperature: 0.900000 Total energy: -602.235685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.235685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.645482 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.002 local terms energy: -165.187113 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -602.764018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.764018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.000231 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.002 local terms energy: -165.161102 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -609.714705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.714705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.849527 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.123 local terms energy: -169.079381 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -48.302 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -583.543243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.543243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963670 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.000 local terms energy: -147.326905 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.310 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: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -576.777627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.777627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368574 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.004 local terms energy: -157.991327 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -580.485878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.854931 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.047 local terms energy: -151.310856 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -556.136128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.136128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272721 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.001 local terms energy: -142.860020 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -45.863 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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -531.776126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.776126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.000232 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.712 local terms energy: -121.749102 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -484.122410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.122410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.785086 (E_RNA) where: Base-Base interactions energy: -362.497 where: short stacking energy: -128.710 Base-Backbone interact. energy: 0.378 local terms energy: -122.665684 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -436.175060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.175060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.939222 (E_RNA) where: Base-Base interactions energy: -315.127 where: short stacking energy: -111.445 Base-Backbone interact. energy: 0.256 local terms energy: -127.067623 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -31.660 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: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -610.548568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.667048 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.002 local terms energy: -161.904956 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.248 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -607.159837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.159837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.198259 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.128 local terms energy: -163.497014 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -603.131035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.131035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.427276 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.005 local terms energy: -173.063245 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -586.171722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.444725 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.001 local terms energy: -152.890768 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -583.307942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802447 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.004 local terms energy: -152.648605 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -577.199972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.199972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392661 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.000 local terms energy: -150.442629 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.757 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: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -547.875006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208255 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.243 local terms energy: -132.147192 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -542.528613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.528613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.956137 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.135 local terms energy: -135.125412 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -487.281909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.281909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.757895 (E_RNA) where: Base-Base interactions energy: -363.441 where: short stacking energy: -136.914 Base-Backbone interact. energy: 1.030 local terms energy: -129.347495 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 4.476 (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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -440.773052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.773052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.644000 (E_RNA) where: Base-Base interactions energy: -336.651 where: short stacking energy: -120.978 Base-Backbone interact. energy: 1.412 local terms energy: -110.404893 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 4.871 (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: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -609.703588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.816293 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.008 local terms energy: -168.704455 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -51.393 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -613.484153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.484153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.601329 (E_RNA) where: Base-Base interactions energy: -452.005 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.000 local terms energy: -161.596328 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -591.098050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221969 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.001 local terms energy: -158.133005 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -585.032957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.032957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234099 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.211 local terms energy: -157.143944 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.420 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: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -574.858958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.904664 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.003 local terms energy: -153.409533 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -571.980491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.178951 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -142.094193 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -49.981 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -532.276950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.276950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.642345 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.089 local terms energy: -131.869652 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -540.838149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.838149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.262119 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -151.397 Base-Backbone interact. energy: 2.440 local terms energy: -141.937080 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -41.207 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: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -474.429524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.429524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.248958 (E_RNA) where: Base-Base interactions energy: -359.607 where: short stacking energy: -136.273 Base-Backbone interact. energy: 1.092 local terms energy: -121.734148 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 5.819 (S_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: 75 Temperature: 1.350000 Total energy: -475.555965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.555965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.173458 (E_RNA) where: Base-Base interactions energy: -361.066 where: short stacking energy: -131.199 Base-Backbone interact. energy: 2.110 local terms energy: -124.217114 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -612.773813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.773813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.941866 (E_RNA) where: Base-Base interactions energy: -448.518 where: short stacking energy: -176.555 Base-Backbone interact. energy: -0.006 local terms energy: -164.417933 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -52.422 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -608.086190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.086190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509549 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.001 local terms energy: -173.208430 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -595.821144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198813 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -169.210 Base-Backbone interact. energy: 0.421 local terms energy: -158.906531 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -589.465624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646471 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.004 local terms energy: -148.308013 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -582.078656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.078656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177975 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.011 local terms energy: -162.289825 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -50.818 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -576.782215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966736 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.002 local terms energy: -144.807703 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -549.042008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.042008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.419272 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.594 local terms energy: -133.184517 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -46.955 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: 76 Temperature: 1.250000 Total energy: -542.188155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.188155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.954069 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.003 local terms energy: -136.925637 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -527.225762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753328 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.061 local terms energy: -128.448606 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -457.497045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.497045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.714324 (E_RNA) where: Base-Base interactions energy: -343.081 where: short stacking energy: -128.006 Base-Backbone interact. energy: -1.268 local terms energy: -118.365103 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -612.350129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.350129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.525777 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -176.034 Base-Backbone interact. energy: -0.631 local terms energy: -167.097209 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.218 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -601.715830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.715830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828478 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.001 local terms energy: -165.332621 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -592.998492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.998492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340723 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.004 local terms energy: -151.950847 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.342 (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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -582.491390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.015982 (E_RNA) where: Base-Base interactions energy: -419.966 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.004 local terms energy: -163.045375 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -585.857275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.339895 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.002 local terms energy: -157.486732 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.136 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -581.262363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.435039 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.001 local terms energy: -148.668426 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -554.495356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.495356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766500 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -158.488 Base-Backbone interact. energy: -1.295 local terms energy: -136.634365 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -542.328389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.328389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.709429 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.052 local terms energy: -135.808118 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -528.743926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.743926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.947831 (E_RNA) where: Base-Base interactions energy: -396.319 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.590 local terms energy: -132.038788 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -43.781 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -440.391150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.391150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.498065 (E_RNA) where: Base-Base interactions energy: -329.785 where: short stacking energy: -119.642 Base-Backbone interact. energy: -1.726 local terms energy: -116.986990 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -608.797463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.797463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.965056 (E_RNA) where: Base-Base interactions energy: -447.382 where: short stacking energy: -176.025 Base-Backbone interact. energy: -0.002 local terms energy: -161.580958 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -603.780425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.780425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034951 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.000 local terms energy: -167.231860 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -598.852431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.852431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.957312 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.075 local terms energy: -173.008848 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.625 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -593.910901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104203 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.001 local terms energy: -161.682364 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -52.103 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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -585.258888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.258888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504615 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.044 local terms energy: -150.005985 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -574.246706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.335313 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.000 local terms energy: -142.806581 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.256 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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -551.910641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401644 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -154.567 Base-Backbone interact. energy: 1.267 local terms energy: -143.991615 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.388 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: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -548.614902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.614902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.842030 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.946 local terms energy: -140.370337 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -534.269579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.269579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877957 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.241 local terms energy: -133.519891 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -465.838956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.838956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.833276 (E_RNA) where: Base-Base interactions energy: -339.556 where: short stacking energy: -130.754 Base-Backbone interact. energy: -1.216 local terms energy: -136.061357 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -600.836108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.836108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.861154 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.006 local terms energy: -159.134732 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.765 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: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -613.445989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.445989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.645746 (E_RNA) where: Base-Base interactions energy: -448.300 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.008 local terms energy: -165.338145 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -52.010 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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -603.375135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.764839 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.001 local terms energy: -161.805894 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -596.214022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466500 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.001 local terms energy: -159.629441 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -51.470 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: 79 Temperature: 1.100000 Total energy: -591.012374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.012374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302006 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.240 local terms energy: -157.000592 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -555.900121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.900121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306509 (E_RNA) where: Base-Base interactions energy: -413.374 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.035 local terms energy: -142.897140 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -46.979 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -571.514801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.514801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.048268 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.001 local terms energy: -149.681707 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -548.291899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.291899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.821939 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.811 local terms energy: -149.044312 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -518.707396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.707396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.863619 (E_RNA) where: Base-Base interactions energy: -386.112 where: short stacking energy: -145.601 Base-Backbone interact. energy: 2.138 local terms energy: -135.889956 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -444.278970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.278970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.060748 (E_RNA) where: Base-Base interactions energy: -337.177 where: short stacking energy: -123.347 Base-Backbone interact. energy: -1.036 local terms energy: -122.847757 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 16.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -615.187929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.187929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.322126 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.013 local terms energy: -167.699339 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -602.964834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.964834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259694 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.001 local terms energy: -162.394692 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -590.581276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.581276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971566 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.610 local terms energy: -161.943084 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -593.686403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902997 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.008 local terms energy: -159.531562 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -563.354436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416747 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.519 local terms energy: -153.241661 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.921 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -574.203833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535924 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.001 local terms energy: -152.326693 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -541.123524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.123524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855417 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.181 local terms energy: -144.788731 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -565.552619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076647 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.005 local terms energy: -141.850333 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -528.331568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.331568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.427237 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.024 local terms energy: -134.189783 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -42.438 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -435.451424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.451424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.869037 (E_RNA) where: Base-Base interactions energy: -328.534 where: short stacking energy: -114.972 Base-Backbone interact. energy: -1.787 local terms energy: -113.547968 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -608.502926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.502926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.578715 (E_RNA) where: Base-Base interactions energy: -444.113 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.042 local terms energy: -164.424003 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.074 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -603.728519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846696 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.000 local terms energy: -167.843713 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.308 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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -591.783462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974783 (E_RNA) where: Base-Base interactions energy: -437.771 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.171 local terms energy: -154.033287 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -590.470518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.470518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.687448 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.000 local terms energy: -158.151992 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -560.001347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.111963 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.004 local terms energy: -152.044331 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -46.881 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -584.729271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.729271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.096970 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.001 local terms energy: -163.334145 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -565.124354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.124354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450164 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.006 local terms energy: -146.940983 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -570.699254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974503 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.001 local terms energy: -145.689822 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -542.151131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.151131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.502475 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.002 local terms energy: -123.934009 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -468.050329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.050329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.443483 (E_RNA) where: Base-Base interactions energy: -325.353 where: short stacking energy: -117.539 Base-Backbone interact. energy: -1.726 local terms energy: -149.364842 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -612.641607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.641607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.859801 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.005 local terms energy: -171.274574 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -602.848365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961063 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.004 local terms energy: -168.920623 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -601.795012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.982460 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.001 local terms energy: -170.576284 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -593.096269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.612582 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.042 local terms energy: -157.010030 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -587.211303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303654 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.011 local terms energy: -152.739447 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.747 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -556.621630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.951857 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.002 local terms energy: -142.175281 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -559.886941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.886941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.138653 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.292 local terms energy: -140.850605 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -562.101424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.596134 (E_RNA) where: Base-Base interactions energy: -407.957 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.294 local terms energy: -154.344708 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -557.621301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.621301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.018221 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.313 local terms energy: -140.165797 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -469.390189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.390189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.845846 (E_RNA) where: Base-Base interactions energy: -352.231 where: short stacking energy: -134.018 Base-Backbone interact. energy: -0.243 local terms energy: -119.372172 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 2.456 (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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -609.412464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.412464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.810916 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.021 local terms energy: -174.073538 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.792 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: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -603.373665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543895 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.000 local terms energy: -166.839515 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -597.641765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316489 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.000 local terms energy: -163.315830 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -595.975660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.975660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.243334 (E_RNA) where: Base-Base interactions energy: -430.695 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.001 local terms energy: -165.546855 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -586.662993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121606 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.000 local terms energy: -155.728138 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -564.099190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.099190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.347651 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.043 local terms energy: -142.637276 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -554.024807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.382501 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.126 local terms energy: -148.455889 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.692 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: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -576.468097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661174 (E_RNA) where: Base-Base interactions energy: -428.149 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.005 local terms energy: -148.507038 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -546.979585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.979585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.302741 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.000 local terms energy: -147.141221 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -474.342192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.342192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.807983 (E_RNA) where: Base-Base interactions energy: -351.957 where: short stacking energy: -130.055 Base-Backbone interact. energy: 2.118 local terms energy: -131.969247 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -611.355200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.584824 (E_RNA) where: Base-Base interactions energy: -451.913 where: short stacking energy: -176.325 Base-Backbone interact. energy: -0.003 local terms energy: -159.668836 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -600.823531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.823531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.079449 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.005 local terms energy: -168.447025 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -51.586 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -597.028060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.028060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.524932 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.001 local terms energy: -169.700203 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -587.452208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.452208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554335 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.026 local terms energy: -145.862403 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.196 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -585.024054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219693 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.003 local terms energy: -152.049874 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -50.545 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -572.468944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.468944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620325 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.003 local terms energy: -140.920781 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -572.200903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.200903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307767 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.001 local terms energy: -143.574907 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -555.201846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.201846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.590362 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.048 local terms energy: -146.454448 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -49.631 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: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -560.036099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663769 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.176 local terms energy: -148.021970 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -450.346276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.346276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.830124 (E_RNA) where: Base-Base interactions energy: -339.847 where: short stacking energy: -128.162 Base-Backbone interact. energy: -1.485 local terms energy: -116.497438 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 7.484 (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: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -614.496029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.496029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.585548 (E_RNA) where: Base-Base interactions energy: -446.064 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.044 local terms energy: -168.943256 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -605.282727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.282727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459030 (E_RNA) where: Base-Base interactions energy: -437.008 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.040 local terms energy: -168.410970 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.606 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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -603.237529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.237529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.418127 (E_RNA) where: Base-Base interactions energy: -438.353 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.002 local terms energy: -165.063007 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -593.897911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020390 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.001 local terms energy: -161.826008 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.701 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: 85 Temperature: 1.100000 Total energy: -585.058505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.389724 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.003 local terms energy: -159.500325 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -48.763 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -587.649646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106858 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.007 local terms energy: -158.521726 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -557.313700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.313700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.563414 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.079 local terms energy: -146.369959 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -564.579640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882023 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.052 local terms energy: -144.338620 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -558.102357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.102357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.566795 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.001 local terms energy: -144.040996 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -445.603713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.603713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.350123 (E_RNA) where: Base-Base interactions energy: -324.884 where: short stacking energy: -118.527 Base-Backbone interact. energy: -1.360 local terms energy: -130.105983 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -28.486 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: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.481941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.481941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678242 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.001 local terms energy: -167.698844 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -603.938420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.096840 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.003 local terms energy: -164.106810 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.601 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -600.704454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.704454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970939 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.076 local terms energy: -157.530823 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -52.060 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -590.979168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371368 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.000 local terms energy: -164.012089 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.596 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -599.307620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.307620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441020 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.000 local terms energy: -164.566231 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -577.747468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.940433 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.002 local terms energy: -156.945068 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.871 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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -560.386641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.386641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.834962 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.004 local terms energy: -145.184938 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -551.665558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.897107 (E_RNA) where: Base-Base interactions energy: -409.342 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.004 local terms energy: -142.551067 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -550.092441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.092441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335322 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.003 local terms energy: -141.034956 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -454.404367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.404367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.753423 (E_RNA) where: Base-Base interactions energy: -335.210 where: short stacking energy: -123.504 Base-Backbone interact. energy: -1.504 local terms energy: -130.040217 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 12.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -610.039169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.039169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.129315 (E_RNA) where: Base-Base interactions energy: -446.239 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.001 local terms energy: -163.889012 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -604.864083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.897746 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.000 local terms energy: -161.214956 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.565 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -595.003028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.003028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194403 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.611 local terms energy: -153.332299 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -598.109949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.109949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.315909 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.002 local terms energy: -166.716283 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -577.212749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.212749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260044 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.003 local terms energy: -147.208901 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -582.289415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419025 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.012 local terms energy: -161.566075 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -548.468892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860268 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.004 local terms energy: -140.417376 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -47.455 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -560.662049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.662049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.154295 (E_RNA) where: Base-Base interactions energy: -412.723 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.042 local terms energy: -148.389948 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -49.227 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: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -553.658484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.658484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.842676 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -155.993 Base-Backbone interact. energy: 1.717 local terms energy: -145.406374 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -447.296148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.296148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.837738 (E_RNA) where: Base-Base interactions energy: -334.867 where: short stacking energy: -126.752 Base-Backbone interact. energy: -1.452 local terms energy: -119.519524 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 8.542 (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: 88 Temperature: 0.900000 Total energy: -610.455478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.455478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.651877 (E_RNA) where: Base-Base interactions energy: -446.100 where: short stacking energy: -175.224 Base-Backbone interact. energy: -0.055 local terms energy: -164.496862 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -607.841947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.841947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929174 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.005 local terms energy: -165.262662 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.203 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -601.478124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.478124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606566 (E_RNA) where: Base-Base interactions energy: -437.179 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.002 local terms energy: -164.786622 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -587.412893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608308 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.001 local terms energy: -161.552068 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -579.092358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.584515 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.124 local terms energy: -147.475186 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -570.811803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.811803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128939 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.002 local terms energy: -149.153225 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -561.151256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.151256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.348915 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.003 local terms energy: -151.096840 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -568.274438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.274438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468349 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.015 local terms energy: -142.456381 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -557.447614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547699 (E_RNA) where: Base-Base interactions energy: -405.255 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.001 local terms energy: -152.360898 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -438.548241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.548241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.832268 (E_RNA) where: Base-Base interactions energy: -326.749 where: short stacking energy: -122.200 Base-Backbone interact. energy: -2.567 local terms energy: -117.516052 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -613.069979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.069979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.249686 (E_RNA) where: Base-Base interactions energy: -448.229 where: short stacking energy: -178.482 Base-Backbone interact. energy: -0.003 local terms energy: -165.017782 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -606.948617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.948617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.088678 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.002 local terms energy: -168.016736 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -51.355 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -594.168458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.168458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.536501 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.312 local terms energy: -159.329768 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -587.406116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456657 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.001 local terms energy: -154.129146 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.721 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -590.246492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601933 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.107 local terms energy: -162.474106 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -585.736781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905968 (E_RNA) where: Base-Base interactions energy: -430.695 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.002 local terms energy: -155.208737 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -51.408 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -559.156239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.156239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.787535 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.006 local terms energy: -135.963629 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -48.929 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -563.415609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.989949 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.001 local terms energy: -149.418993 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -557.788463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084690 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -166.066 Base-Backbone interact. energy: 0.536 local terms energy: -140.249078 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.017 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -465.586364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.586364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.674999 (E_RNA) where: Base-Base interactions energy: -341.402 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.558 local terms energy: -127.714915 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -613.405192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.405192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.468411 (E_RNA) where: Base-Base interactions energy: -450.563 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.000 local terms energy: -162.905428 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -53.236 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -606.319682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.319682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.553351 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.003 local terms energy: -164.657140 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -589.707170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.818540 (E_RNA) where: Base-Base interactions energy: -429.382 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.003 local terms energy: -160.433053 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -51.119 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: 90 Temperature: 1.050000 Total energy: -582.972060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397320 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.002 local terms energy: -151.566051 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -587.634168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891544 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.006 local terms energy: -156.724386 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.031 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -577.985769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.985769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.269013 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.005 local terms energy: -149.221111 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -566.083048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.083048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905685 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.005 local terms energy: -149.510622 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -570.268823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.268823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.428032 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.238 local terms energy: -145.502338 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -559.561210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.561210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776904 (E_RNA) where: Base-Base interactions energy: -415.506 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.058 local terms energy: -144.213163 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -465.864223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.864223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.971955 (E_RNA) where: Base-Base interactions energy: -332.450 where: short stacking energy: -126.430 Base-Backbone interact. energy: -1.163 local terms energy: -137.359842 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 5.108 (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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -615.553050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.553050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.663186 (E_RNA) where: Base-Base interactions energy: -453.749 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.003 local terms energy: -162.234221 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -599.241415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.241415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486701 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.001 local terms energy: -160.736369 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -595.312983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543843 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.001 local terms energy: -156.788131 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -589.450492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.450492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.588530 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.001 local terms energy: -150.487589 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -584.307163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.409028 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.241 local terms energy: -153.293151 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -582.703937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.703937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209318 (E_RNA) where: Base-Base interactions energy: -431.311 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.035 local terms energy: -151.862993 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -50.954 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -569.064604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.793910 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.037 local terms energy: -162.579807 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -557.176256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.176256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226384 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -165.998 Base-Backbone interact. energy: 0.212 local terms energy: -132.222526 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -544.285350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.285350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427290 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.000 local terms energy: -136.350568 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -459.901162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.901162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.609597 (E_RNA) where: Base-Base interactions energy: -334.763 where: short stacking energy: -131.499 Base-Backbone interact. energy: -1.326 local terms energy: -127.520582 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -614.535849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.535849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.804744 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.122 local terms energy: -168.337486 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -51.537 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -608.292705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.292705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.539835 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.041 local terms energy: -163.003087 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -591.472139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542225 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.005 local terms energy: -159.666185 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -593.160600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.160600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262859 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.002 local terms energy: -154.067639 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -591.837050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185957 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.001 local terms energy: -156.302496 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -585.020095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290662 (E_RNA) where: Base-Base interactions energy: -431.777 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.002 local terms energy: -153.511201 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.986 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -564.374522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.374522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801616 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.004 local terms energy: -134.418398 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -47.994 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -564.030538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.349051 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.285 local terms energy: -144.440299 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -549.014270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.014270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.768855 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.290 local terms energy: -138.368596 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -45.816 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -449.644154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.644154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.889177 (E_RNA) where: Base-Base interactions energy: -342.813 where: short stacking energy: -127.986 Base-Backbone interact. energy: -1.091 local terms energy: -113.130921 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -608.531539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.531539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.628755 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.043 local terms energy: -164.073934 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -600.285915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.793028 (E_RNA) where: Base-Base interactions energy: -447.435 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.003 local terms energy: -153.355142 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -601.479793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.479793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890087 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.241 local terms energy: -166.570843 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.410 (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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -594.651782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.067596 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.003 local terms energy: -158.780315 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -573.652115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.753927 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.057 local terms energy: -149.204628 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -578.287336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.385479 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.004 local terms energy: -154.541641 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -586.844576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345844 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.412 local terms energy: -157.016541 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -550.525013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.730045 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.020 local terms energy: -131.982251 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -45.678 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -534.746709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.746709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.934857 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.691 local terms energy: -127.180356 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -465.955934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.955934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.944518 (E_RNA) where: Base-Base interactions energy: -361.954 where: short stacking energy: -134.763 Base-Backbone interact. energy: -0.806 local terms energy: -108.184545 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -615.311562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.311562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.382624 (E_RNA) where: Base-Base interactions energy: -443.067 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.238 local terms energy: -174.711497 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -604.688991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.688991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.745628 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.001 local terms energy: -163.873218 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -599.421708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.421708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613643 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.003 local terms energy: -163.835893 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -588.481147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766336 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -161.065 Base-Backbone interact. energy: 1.096 local terms energy: -156.789503 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.992 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -577.056463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.056463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710431 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.223 local terms energy: -154.787141 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -571.057537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.057537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314626 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.002 local terms energy: -159.961694 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -564.274047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.478466 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.002 local terms energy: -136.452866 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -560.753999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.753999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.991760 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.001 local terms energy: -141.909192 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -46.876 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -539.659581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.977409 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.070 local terms energy: -136.423581 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -470.960701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.960701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.978066 (E_RNA) where: Base-Base interactions energy: -353.768 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.538 local terms energy: -122.057671 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -608.785141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.785141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.880856 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.001 local terms energy: -167.361317 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -598.605029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952131 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.577 local terms energy: -159.966520 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -600.266516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.266516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.552553 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.001 local terms energy: -167.638197 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -589.833707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.833707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097671 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.001 local terms energy: -157.232183 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.471 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -599.618084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.618084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768644 (E_RNA) where: Base-Base interactions energy: -441.337 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.000 local terms energy: -158.430941 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.919 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: 95 Temperature: 1.150000 Total energy: -578.023570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.023570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700300 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -163.166 Base-Backbone interact. energy: 2.076 local terms energy: -160.224606 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -569.288115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.155717 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.001 local terms energy: -151.620059 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.006 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -553.574462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.081673 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.011 local terms energy: -146.057274 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -571.808428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149255 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.006 local terms energy: -144.147691 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -459.663657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.663657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.675215 (E_RNA) where: Base-Base interactions energy: -347.811 where: short stacking energy: -129.470 Base-Backbone interact. energy: -0.690 local terms energy: -117.448869 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -614.917062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.917062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.006796 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.000 local terms energy: -168.813541 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -51.136 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -590.912231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142568 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.005 local terms energy: -152.388444 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.226 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -602.397650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.397650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.492179 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.042 local terms energy: -161.171678 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.019663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.019663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282579 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.023 local terms energy: -155.425756 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -48.106 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -577.410616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.809025 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.017 local terms energy: -149.988854 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -46.308 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -583.214190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.248424 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.002 local terms energy: -158.537727 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -574.529230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.529230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.727273 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.004 local terms energy: -149.511868 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -545.503125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.503125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.682392 (E_RNA) where: Base-Base interactions energy: -409.252 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.027 local terms energy: -136.403701 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -564.162529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.162529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.644098 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.289 local terms energy: -149.936829 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -434.461833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.461833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.225895 (E_RNA) where: Base-Base interactions energy: -326.604 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.741 local terms energy: -112.880652 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -34.947 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -616.164264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.164264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229584 (E_RNA) where: Base-Base interactions energy: -453.440 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.001 local terms energy: -163.412699 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -601.635852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.773638 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.004 local terms energy: -160.937649 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.479 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: 97 Temperature: 1.000000 Total energy: -590.348861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447520 (E_RNA) where: Base-Base interactions energy: -436.402 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.007 local terms energy: -154.038154 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -51.898 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -585.949164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.949164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.173896 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -164.264 Base-Backbone interact. energy: 0.063 local terms energy: -154.850605 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -576.847856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.988483 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -159.232 Base-Backbone interact. energy: 0.097 local terms energy: -157.432001 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -570.361854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515210 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.003 local terms energy: -153.844631 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -572.593043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.593043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749236 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.001 local terms energy: -137.644017 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -572.080410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.080410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456710 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.000 local terms energy: -153.514976 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -538.215206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.433575 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.009 local terms energy: -132.984647 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -440.400432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.400432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.840462 (E_RNA) where: Base-Base interactions energy: -322.108 where: short stacking energy: -115.519 Base-Backbone interact. energy: -1.084 local terms energy: -121.648784 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -609.193909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.193909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.551101 (E_RNA) where: Base-Base interactions energy: -449.628 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.001 local terms energy: -159.921597 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -50.501 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -604.690625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.951708 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.002 local terms energy: -172.279317 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -594.921949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.921949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041440 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.001 local terms energy: -160.702048 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -582.638699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992233 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.002 local terms energy: -146.202221 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -580.168993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.508947 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.013 local terms energy: -144.357277 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -582.840234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.840234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124595 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.042 local terms energy: -158.939786 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -570.871873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.871873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.194725 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.003 local terms energy: -150.874844 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -560.854271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.854271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567418 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.296 local terms energy: -150.578936 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -553.182289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670660 (E_RNA) where: Base-Base interactions energy: -414.124 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.002 local terms energy: -142.004067 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -450.413727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.413727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.084628 (E_RNA) where: Base-Base interactions energy: -345.945 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.506 local terms energy: -109.634116 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 5.671 (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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -605.772493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.772493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.897764 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.001 local terms energy: -165.458439 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.327 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: 99 Temperature: 0.950000 Total energy: -607.350791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.350791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579150 (E_RNA) where: Base-Base interactions energy: -445.555 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.007 local terms energy: -162.017207 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.703 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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -584.270940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.270940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891607 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.740 local terms energy: -158.061039 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -587.161720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403421 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.055 local terms energy: -156.543286 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -585.701806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.222133 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.045 local terms energy: -157.711829 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.409 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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -575.114969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.839051 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.005 local terms energy: -161.129421 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -51.133 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -574.315327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.315327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945769 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.005 local terms energy: -148.539853 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -550.101790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.101790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.928911 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.005 local terms energy: -135.846178 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -45.483 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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -548.382726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.382726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.614827 (E_RNA) where: Base-Base interactions energy: -407.477 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.003 local terms energy: -141.134902 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -47.706 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: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -447.426223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.426223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.832707 (E_RNA) where: Base-Base interactions energy: -332.883 where: short stacking energy: -125.522 Base-Backbone interact. energy: 0.390 local terms energy: -116.339879 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 1.406 (S_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: 100 Temperature: 0.900000 Total energy: -610.504106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.504106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639621 (E_RNA) where: Base-Base interactions energy: -447.507 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.003 local terms energy: -163.130014 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -603.992706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.992706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.527754 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.001 local terms energy: -161.751722 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -592.796758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.796758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954352 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.006 local terms energy: -154.728486 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -588.637155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.637155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.936390 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.001 local terms energy: -158.005484 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.319 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -595.238834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424525 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.156 local terms energy: -167.270068 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -582.280765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.366163 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.001 local terms energy: -147.501945 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -570.653385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.958201 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.002 local terms energy: -151.877796 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.540 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -554.578591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.578591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806677 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.703 local terms energy: -135.879135 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -567.555426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.806877 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.001 local terms energy: -153.583772 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -469.430936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.430936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.821002 (E_RNA) where: Base-Base interactions energy: -355.415 where: short stacking energy: -132.440 Base-Backbone interact. energy: -0.104 local terms energy: -120.302283 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 6.390 (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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -606.727321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.727321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.968772 (E_RNA) where: Base-Base interactions energy: -443.233 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.003 local terms energy: -163.732412 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.731 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -593.432821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539050 (E_RNA) where: Base-Base interactions energy: -440.982 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.009 local terms energy: -152.547627 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -46.637 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: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -587.731426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736662 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.013 local terms energy: -160.691297 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -596.715584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965751 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.632 local terms energy: -162.380612 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -576.151674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.176327 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.007 local terms energy: -154.667217 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.381 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: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -586.786887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.786887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256595 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -161.619642 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -560.397249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.397249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271242 (E_RNA) where: Base-Base interactions energy: -411.860 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.002 local terms energy: -149.408664 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.592 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: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -561.794773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.401264 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.003 local terms energy: -139.643909 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -558.001016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.001016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.824496 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.005 local terms energy: -142.589373 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -455.525120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.525120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.839079 (E_RNA) where: Base-Base interactions energy: -340.102 where: short stacking energy: -124.153 Base-Backbone interact. energy: 0.848 local terms energy: -125.585724 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 9.314 (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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -603.926131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.142783 (E_RNA) where: Base-Base interactions energy: -442.010 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.001 local terms energy: -162.132397 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -596.851047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080501 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.280 local terms energy: -154.446255 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -603.270917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.270917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465267 (E_RNA) where: Base-Base interactions energy: -445.129 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.002 local terms energy: -159.935508 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -590.161063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.161063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548415 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.000 local terms energy: -161.141070 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.116 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -589.213202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.213202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879747 (E_RNA) where: Base-Base interactions energy: -439.003 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.000 local terms energy: -150.876356 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -568.093698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.093698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.716245 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.001 local terms energy: -151.702305 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -569.348187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099827 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.004 local terms energy: -148.611712 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -558.817923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.817923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.012381 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.005 local terms energy: -147.035868 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -554.437265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.437265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.533878 (E_RNA) where: Base-Base interactions energy: -413.105 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.212 local terms energy: -142.216540 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -471.609471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.609471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.283776 (E_RNA) where: Base-Base interactions energy: -359.475 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.712 local terms energy: -116.097085 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -608.115982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.115982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.135630 (E_RNA) where: Base-Base interactions energy: -448.166 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.156 local terms energy: -159.813653 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.133 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -598.978050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.295743 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.003 local terms energy: -164.820893 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -604.493110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.767038 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.041 local terms energy: -160.102216 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -596.714467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.714467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991016 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.000 local terms energy: -166.507001 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -570.699971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266680 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.002 local terms energy: -147.071856 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -48.518 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: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -582.539736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.539736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690335 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.002 local terms energy: -145.700717 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -577.123204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.123204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.474968 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.001 local terms energy: -160.147020 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.340 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: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -562.909973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.909973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.057472 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.042 local terms energy: -140.107538 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -45.835 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -545.995906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.995906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.154181 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.020 local terms energy: -134.803924 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.362 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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -491.366200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.366200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.301423 (E_RNA) where: Base-Base interactions energy: -360.016 where: short stacking energy: -128.595 Base-Backbone interact. energy: -1.344 local terms energy: -130.941203 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -608.994121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.994121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.092315 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -175.198 Base-Backbone interact. energy: -0.000 local terms energy: -160.597346 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -598.254816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879999 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.009 local terms energy: -165.413840 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -593.509317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.827100 (E_RNA) where: Base-Base interactions energy: -436.613 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -160.422146 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -591.732296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121671 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.000 local terms energy: -159.503367 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.330 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -576.392410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992373 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.002 local terms energy: -154.566930 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.321 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -571.957644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.174005 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.203 local terms energy: -151.606975 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -570.897306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.897306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111004 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.002 local terms energy: -149.874280 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -560.861544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.861544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.180323 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.002 local terms energy: -144.705006 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -47.979 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: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -548.806042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.165454 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.002 local terms energy: -141.506976 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -481.661673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.661673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693292 (E_RNA) where: Base-Base interactions energy: -360.126 where: short stacking energy: -135.527 Base-Backbone interact. energy: -0.953 local terms energy: -128.262283 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -611.110782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.174541 (E_RNA) where: Base-Base interactions energy: -446.363 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.015 local terms energy: -165.342479 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -603.309167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.309167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.387749 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.002 local terms energy: -157.325178 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.941 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -592.331271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680425 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.000 local terms energy: -156.491531 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -583.331296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.480712 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.005 local terms energy: -157.121261 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.885 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -580.694344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207878 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.044 local terms energy: -155.958064 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -48.146 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: 105 Temperature: 1.150000 Total energy: -582.564355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.564355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941978 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.042 local terms energy: -154.648835 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -574.452087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.452087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658627 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.001 local terms energy: -156.367914 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.302 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -573.831793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.978445 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.000 local terms energy: -141.211456 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -47.207 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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -555.970847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.970847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.300895 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.240 local terms energy: -146.093606 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -491.618385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.347351 (E_RNA) where: Base-Base interactions energy: -362.275 where: short stacking energy: -136.149 Base-Backbone interact. energy: 0.708 local terms energy: -131.830882 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -605.438732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735160 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.002 local terms energy: -165.810505 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -605.295149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.678405 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -174.325 Base-Backbone interact. energy: -0.059 local terms energy: -168.647081 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -600.819234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.819234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347887 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.576 local terms energy: -163.892075 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -596.815484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.815484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908250 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -157.053359 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -575.036789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.036789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.455777 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.024 local terms energy: -155.113762 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -574.077161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.077161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166748 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.577 local terms energy: -149.586169 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -48.509 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -576.083102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525973 (E_RNA) where: Base-Base interactions energy: -426.209 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.013 local terms energy: -150.303825 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -51.341 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -564.074166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348091 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.002 local terms energy: -147.888605 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.091 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -562.140302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.140302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554923 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.001 local terms energy: -140.474337 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -50.040 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -489.457610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.457610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113780 (E_RNA) where: Base-Base interactions energy: -378.472 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.912 local terms energy: -116.512970 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -608.619157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.619157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900936 (E_RNA) where: Base-Base interactions energy: -443.143 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.001 local terms energy: -165.756335 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -602.786552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.786552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.142573 (E_RNA) where: Base-Base interactions energy: -446.104 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.001 local terms energy: -157.037634 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -597.495090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.495090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687078 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.002 local terms energy: -167.501235 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -589.438048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.438048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688702 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.000 local terms energy: -157.426275 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -575.390615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666307 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.001 local terms energy: -147.340441 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -574.773623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794738 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.062 local terms energy: -155.122915 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -50.412 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -571.534498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748536 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.005 local terms energy: -145.615545 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -560.252162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.252926 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.006 local terms energy: -149.721524 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.697 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -553.903132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.538159 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.008 local terms energy: -136.012151 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -489.386508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.386508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.406049 (E_RNA) where: Base-Base interactions energy: -372.523 where: short stacking energy: -138.691 Base-Backbone interact. energy: -0.203 local terms energy: -118.680546 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -608.589661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.589661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.805449 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.000 local terms energy: -173.171093 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -48.804 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -608.496837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.496837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590227 (E_RNA) where: Base-Base interactions energy: -445.893 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.000 local terms energy: -162.697424 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -48.844 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -601.150860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429067 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.001 local terms energy: -159.376243 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.873 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -588.854667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.854667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090363 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.001 local terms energy: -155.920067 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -572.384480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.384480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.746124 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -150.425831 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -571.942972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.135124 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.046 local terms energy: -149.109334 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -570.257428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518528 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.001 local terms energy: -139.071202 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -552.402369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.749587 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.004 local terms energy: -141.939889 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -554.875496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003152 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.009 local terms energy: -132.704312 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -49.805 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: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -488.829576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.829576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.552797 (E_RNA) where: Base-Base interactions energy: -361.936 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.698 local terms energy: -129.918414 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -617.789387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.789387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.893155 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.001 local terms energy: -173.574713 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -53.127 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -603.623186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783440 (E_RNA) where: Base-Base interactions energy: -444.422 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.003 local terms energy: -159.358676 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -593.552566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.791480 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.280 local terms energy: -158.317926 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -50.843 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: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -588.909286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.909286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198634 (E_RNA) where: Base-Base interactions energy: -441.591 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.023 local terms energy: -147.584791 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -48.271 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -578.933190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.933190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243639 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.003 local terms energy: -152.343704 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.525 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -582.706892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018597 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.002 local terms energy: -153.246511 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -47.531 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -574.998722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.806933 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.494 local terms energy: -161.628543 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -563.475829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.952678 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.122 local terms energy: -154.309959 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -553.024379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.024379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.767441 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.002 local terms energy: -145.485193 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -510.315292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.315292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.557383 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.381 local terms energy: -128.454283 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -609.628334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.651890 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.001 local terms energy: -170.848506 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -597.352013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444822 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.002 local terms energy: -161.588547 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -51.235 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -596.756266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.038747 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.122 local terms energy: -157.948899 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -592.620247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802078 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.414 local terms energy: -156.276648 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -577.551682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.551682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310551 (E_RNA) where: Base-Base interactions energy: -418.699 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.043 local terms energy: -159.569124 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -566.112450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.338961 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.000 local terms energy: -135.359473 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -567.205613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.496323 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.011 local terms energy: -151.004174 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -557.425718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.425718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.910728 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.001 local terms energy: -142.843931 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -561.214345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.214345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689366 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.001 local terms energy: -149.690685 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -497.533443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.533443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.938718 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -145.347 Base-Backbone interact. energy: 0.139 local terms energy: -128.448940 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.636362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.636362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898670 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.282 local terms energy: -166.289066 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -610.520178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.520178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.689282 (E_RNA) where: Base-Base interactions energy: -444.528 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.001 local terms energy: -166.211265 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -582.207232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236707 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.003 local terms energy: -147.380759 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -603.488974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.975932 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.001 local terms energy: -163.126113 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -52.494 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -569.748769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.748769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.112543 (E_RNA) where: Base-Base interactions energy: -416.307 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.004 local terms energy: -153.801183 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -572.596180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095877 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.002 local terms energy: -144.120844 where: bonds (distance) C4'-P energy: -4.336 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -561.325046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.325046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.690257 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.003 local terms energy: -138.744313 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -48.770 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -571.337235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.337235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.715583 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.189 local terms energy: -143.729267 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -51.362 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -553.454268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.054053 (E_RNA) where: Base-Base interactions energy: -411.271 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.001 local terms energy: -144.497493 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -524.823615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.823615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.469296 (E_RNA) where: Base-Base interactions energy: -395.019 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.636 local terms energy: -129.814126 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.826218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.826218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978309 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.007 local terms energy: -169.725918 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -597.100029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413200 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.003 local terms energy: -161.639819 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -600.275521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.275521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401152 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.004 local terms energy: -160.682598 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -591.168867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.426402 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.044 local terms energy: -153.179641 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -580.799540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.799540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169994 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.003 local terms energy: -160.125605 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.803 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -577.439485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661615 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.157 local terms energy: -156.701916 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -48.840 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: 112 Temperature: 1.200000 Total energy: -570.492135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107304 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.006 local terms energy: -146.389512 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -48.558 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: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -546.017474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.017474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191517 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.004 local terms energy: -134.438084 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -564.507096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.507096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.399680 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.239 local terms energy: -156.841038 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -495.938072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.938072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.052095 (E_RNA) where: Base-Base interactions energy: -375.880 where: short stacking energy: -143.500 Base-Backbone interact. energy: 1.583 local terms energy: -126.026861 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -615.117747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.117747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.471821 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.000 local terms energy: -171.326961 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -601.405989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.494708 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.001 local terms energy: -155.223299 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -590.638892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.638892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918063 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.003 local terms energy: -151.086601 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -587.029966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.029966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.323093 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.001 local terms energy: -147.287728 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -592.039720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.039720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354527 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.003 local terms energy: -150.806077 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -576.639585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379546 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.002 local terms energy: -150.817043 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -586.341574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.341574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.570181 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.001 local terms energy: -155.956329 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -562.789486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.789486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.290695 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.005 local terms energy: -137.955671 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -558.282317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.282317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.960834 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.213 local terms energy: -136.346064 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -515.991120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.991120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.460922 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -147.454 Base-Backbone interact. energy: 0.738 local terms energy: -124.871619 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -613.556174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.556174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.719636 (E_RNA) where: Base-Base interactions energy: -449.529 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.006 local terms energy: -164.184948 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.040 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -605.642640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.642640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820401 (E_RNA) where: Base-Base interactions energy: -444.351 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.046 local terms energy: -161.423667 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.525 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: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -593.490847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.490847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919500 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.001 local terms energy: -164.344431 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -589.944002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.337733 (E_RNA) where: Base-Base interactions energy: -439.022 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.002 local terms energy: -151.313920 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -589.279491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.279491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490259 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.002 local terms energy: -164.907043 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -571.113058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.554178 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.002 local terms energy: -152.497591 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -579.001122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.001122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369424 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.002 local terms energy: -150.403270 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.953 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: 114 Temperature: 1.250000 Total energy: -561.780766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.780766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.051813 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.002 local terms energy: -148.131055 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -554.050700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.690436 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.007 local terms energy: -143.399836 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -508.363331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.363331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.958605 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.139 local terms energy: -127.222117 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -611.163919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.163919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.951876 (E_RNA) where: Base-Base interactions energy: -444.925 where: short stacking energy: -178.265 Base-Backbone interact. energy: -0.009 local terms energy: -167.017564 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -51.985 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -605.211065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.483926 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -172.583 Base-Backbone interact. energy: 0.801 local terms energy: -168.702025 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.743 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -597.736061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856254 (E_RNA) where: Base-Base interactions energy: -443.706 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.001 local terms energy: -154.149462 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -598.551116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.797068 (E_RNA) where: Base-Base interactions energy: -434.336 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.004 local terms energy: -164.456671 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -51.199 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: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -592.403549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.815146 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.239 local terms energy: -162.240258 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.404 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: 115 Temperature: 1.150000 Total energy: -582.080171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.080171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412056 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.000 local terms energy: -155.233243 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -554.401226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.401226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046738 (E_RNA) where: Base-Base interactions energy: -414.823 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.325 local terms energy: -140.740098 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -560.690411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.690411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845323 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.004 local terms energy: -134.090151 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.236 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: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -553.709609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.709609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163070 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.003 local terms energy: -147.855847 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -529.591947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.591947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.299555 (E_RNA) where: Base-Base interactions energy: -397.381 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.244 local terms energy: -132.674381 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -616.346763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.346763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.547736 (E_RNA) where: Base-Base interactions energy: -449.233 where: short stacking energy: -177.581 Base-Backbone interact. energy: -0.001 local terms energy: -167.313908 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -609.300380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.300380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796254 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.002 local terms energy: -166.536962 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -601.376098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.376098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574536 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.001 local terms energy: -165.246001 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -52.702 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -594.181488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.507519 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.002 local terms energy: -154.288154 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -594.074318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.081043 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.004 local terms energy: -165.238019 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -573.736740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.147301 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.001 local terms energy: -150.692279 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -574.355041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.591748 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.014 local terms energy: -159.114973 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -50.119 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -552.059744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.059744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561214 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.048 local terms energy: -134.762596 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -554.301284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.301284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033192 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.001 local terms energy: -145.390088 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -528.783213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.783213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.167688 (E_RNA) where: Base-Base interactions energy: -390.613 where: short stacking energy: -147.782 Base-Backbone interact. energy: -1.206 local terms energy: -137.348391 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -610.858418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.858418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.096533 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.000 local terms energy: -168.157307 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -608.700521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.700521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918890 (E_RNA) where: Base-Base interactions energy: -444.544 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.000 local terms energy: -164.374328 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -601.086643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420957 (E_RNA) where: Base-Base interactions energy: -441.656 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.050 local terms energy: -159.715242 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -593.644056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.644056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790707 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.001 local terms energy: -159.782479 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -51.374 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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -594.138038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.138038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570865 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.001 local terms energy: -161.775632 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -51.422 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -591.575404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.768856 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.042 local terms energy: -156.205339 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.812 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: 117 Temperature: 1.200000 Total energy: -556.488966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.488966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913375 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.058 local terms energy: -131.966595 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -562.587928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.587928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939394 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.005 local terms energy: -147.975201 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -47.586 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -554.492218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.492218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014787 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.043 local terms energy: -138.446506 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -521.691836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.691836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.139706 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -144.951 Base-Backbone interact. energy: 0.108 local terms energy: -132.805263 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -43.350 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -611.332987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.332987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.463868 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.044 local terms energy: -174.329305 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -610.468031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.468031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.824479 (E_RNA) where: Base-Base interactions energy: -442.695 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.000 local terms energy: -168.128922 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -597.686170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088185 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.003 local terms energy: -161.777826 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -590.390504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.390504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729640 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.007 local terms energy: -158.028983 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -584.030695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.030695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.553263 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.000 local terms energy: -151.136323 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -578.544904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.544904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.952198 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.001 local terms energy: -156.632716 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.930 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: 118 Temperature: 1.200000 Total energy: -556.003227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.003227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.359804 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.021 local terms energy: -144.772627 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -559.542904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.542904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.183597 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.006 local terms energy: -140.417380 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -552.867353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.867353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.265119 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.003 local terms energy: -146.681884 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -50.161 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: 118 Temperature: 1.350000 Total energy: -517.424212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.424212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819269 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.389 local terms energy: -124.559060 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -607.983497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.358822 (E_RNA) where: Base-Base interactions energy: -450.099 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.004 local terms energy: -158.255319 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -603.854547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091772 (E_RNA) where: Base-Base interactions energy: -449.990 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.211 local terms energy: -153.890219 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.754 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -600.868990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.868990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044861 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.238 local terms energy: -170.200659 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -582.911129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.465169 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.001 local terms energy: -155.827753 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -580.771938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.771938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166147 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.001 local terms energy: -150.512355 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -578.492981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.990635 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.009 local terms energy: -152.426420 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -573.696413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.014695 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.123 local terms energy: -155.259960 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -556.960436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.960436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430883 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.002 local terms energy: -144.636013 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -46.441 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -562.546331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652287 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.054 local terms energy: -142.768233 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -503.836979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.836979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.265762 (E_RNA) where: Base-Base interactions energy: -382.974 where: short stacking energy: -146.787 Base-Backbone interact. energy: 0.392 local terms energy: -121.683887 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -619.376819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.376819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.453912 (E_RNA) where: Base-Base interactions energy: -451.437 where: short stacking energy: -176.875 Base-Backbone interact. energy: -0.043 local terms energy: -167.973933 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -51.723 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -605.562405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.562405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.704144 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.127 local terms energy: -161.942677 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -595.875447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.875447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.027347 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.001 local terms energy: -158.528557 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -578.606099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.800627 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.122 local terms energy: -149.085526 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -580.318892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885285 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.241 local terms energy: -152.275024 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.566 (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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -577.256422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.256422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338980 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.165 local terms energy: -146.670277 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -563.353840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.831571 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.046 local terms energy: -144.709314 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -570.965593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.965593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.065262 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.001 local terms energy: -144.332798 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.100 (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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -561.677495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.810451 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -153.763 Base-Backbone interact. energy: 0.097 local terms energy: -146.989035 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -509.268923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.268923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460262 (E_RNA) where: Base-Base interactions energy: -381.279 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.324 local terms energy: -127.857528 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -40.964 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -615.626004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.626004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.849601 (E_RNA) where: Base-Base interactions energy: -450.318 where: short stacking energy: -176.154 Base-Backbone interact. energy: -0.041 local terms energy: -165.490786 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.005 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -603.009365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076892 (E_RNA) where: Base-Base interactions energy: -442.087 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.042 local terms energy: -161.214977 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -599.833552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.833552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025567 (E_RNA) where: Base-Base interactions energy: -440.710 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.001 local terms energy: -160.107891 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -592.525442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.949608 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -167.998 Base-Backbone interact. energy: 2.749 local terms energy: -157.692964 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -570.347267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.347267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.486993 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.004 local terms energy: -156.033366 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -577.980202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.980202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.242610 (E_RNA) where: Base-Base interactions energy: -416.781 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.000 local terms energy: -162.783265 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -570.383936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660772 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.004 local terms energy: -150.424821 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -556.472253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.472253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792330 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.001 local terms energy: -130.090117 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.218 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: 121 Temperature: 1.300000 Total energy: -561.081547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.081547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224191 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.008 local terms energy: -142.451652 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -515.229401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.229401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.674357 (E_RNA) where: Base-Base interactions energy: -389.082 where: short stacking energy: -147.004 Base-Backbone interact. energy: 0.134 local terms energy: -127.011417 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -610.490411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.490411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.640782 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.000 local terms energy: -163.628300 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -601.010416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.593340 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.002 local terms energy: -167.552833 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -606.155386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.155386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.231262 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.042 local terms energy: -162.690183 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.719 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -588.748263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.748263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135778 (E_RNA) where: Base-Base interactions energy: -434.748 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.007 local terms energy: -154.750587 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -585.423049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.719012 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.002 local terms energy: -145.433692 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -569.439475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.876607 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.004 local terms energy: -151.477535 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -564.494799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843937 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.002 local terms energy: -148.047110 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -554.584494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.584494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232236 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.001 local terms energy: -151.620298 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -574.272691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.272691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.784839 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.174 local terms energy: -142.809566 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -513.703997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.703997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.366885 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -147.175 Base-Backbone interact. energy: 5.326 local terms energy: -129.090762 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -616.596098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.596098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.781666 (E_RNA) where: Base-Base interactions energy: -448.294 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.005 local terms energy: -168.482496 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -50.885 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -603.917075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.917075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.071362 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.041 local terms energy: -173.076912 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.107 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -593.463437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.524819 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.001 local terms energy: -156.085061 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.981 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: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -588.340192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407611 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.000 local terms energy: -156.135911 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.357 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -593.736439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789404 (E_RNA) where: Base-Base interactions energy: -445.921 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.042 local terms energy: -150.860338 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -576.886965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088514 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -167.023 Base-Backbone interact. energy: 0.434 local terms energy: -144.896321 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -576.121179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491501 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.004 local terms energy: -153.273441 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -47.721 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -567.293420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560111 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.123 local terms energy: -142.286681 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -551.621760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343994 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.017 local terms energy: -147.136795 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -512.903448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.903448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.517737 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.300 local terms energy: -123.799270 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -610.041855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.041855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.217810 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.000 local terms energy: -169.617304 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -52.096 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: 124 Temperature: 0.950000 Total energy: -608.464366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.464366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627487 (E_RNA) where: Base-Base interactions energy: -443.701 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.001 local terms energy: -164.925714 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -605.012267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.012267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244831 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.002 local terms energy: -166.680826 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -579.739389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094460 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.043 local terms energy: -147.603787 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.100 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: 124 Temperature: 1.100000 Total energy: -587.635603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.635603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.162573 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.000 local terms energy: -154.413235 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -576.002586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.002586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212786 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.544 local terms energy: -151.786605 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.826 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -568.010659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.010659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.150933 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.280 local terms energy: -146.781351 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.812 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -568.673805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.841858 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.001 local terms energy: -150.449600 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -549.946852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.946852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293439 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.123 local terms energy: -136.978957 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -561.983395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.983395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483388 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.006 local terms energy: -141.244598 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -609.367715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.367715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.828466 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.178 local terms energy: -167.008568 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.040217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.040217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171818 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.239 local terms energy: -159.683813 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -596.574140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.574140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667815 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.169 local terms energy: -160.182095 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.729 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -586.630914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.630914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965621 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.007 local terms energy: -163.734718 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -570.981853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237209 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.007 local terms energy: -146.909197 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.790 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: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -572.508774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179867 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.225 local terms energy: -155.355185 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.676 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -560.640226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.640226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.296926 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.351 local terms energy: -142.646702 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -49.168 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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -569.213368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.315985 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.048 local terms energy: -139.705784 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -45.794 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -534.661622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.661622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.084471 (E_RNA) where: Base-Base interactions energy: -400.377 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.339 local terms energy: -134.440456 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -555.929056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.929056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245826 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.002 local terms energy: -141.742471 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -607.109875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.109875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.361875 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.006 local terms energy: -168.907887 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -605.784325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886956 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.006 local terms energy: -167.585697 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -596.888603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.105226 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.002 local terms energy: -161.835674 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.719 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: 126 Temperature: 1.050000 Total energy: -587.406477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.486678 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.001 local terms energy: -159.408819 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -579.726552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.280924 (E_RNA) where: Base-Base interactions energy: -436.613 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.001 local terms energy: -143.667256 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -571.348000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811492 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.006 local terms energy: -138.513939 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -567.471372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.471372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.778379 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.002 local terms energy: -148.572366 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.138 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: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -551.976829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.976829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.322238 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.047 local terms energy: -140.989823 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -553.462774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.462774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909855 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.002 local terms energy: -135.533696 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -529.314234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.314234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.571593 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.033 local terms energy: -132.570549 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -607.839896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.839896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.014914 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.000 local terms energy: -165.864901 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -606.324658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.324658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.454472 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.003 local terms energy: -168.146307 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -604.080494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.208848 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.003 local terms energy: -160.701167 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.292 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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -589.399807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.399807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663749 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.001 local terms energy: -153.314602 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -590.320246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.421055 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -156.678833 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.030 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: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -578.324137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.324137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.937862 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.041 local terms energy: -152.381472 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -567.334435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.746639 (E_RNA) where: Base-Base interactions energy: -422.295 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.124 local terms energy: -145.328221 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -558.308603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.308603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510859 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.077 local terms energy: -147.510765 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -553.241498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.241498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740497 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -163.648 Base-Backbone interact. energy: 0.103 local terms energy: -139.725200 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -518.769110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.769110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.303554 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.293 local terms energy: -130.565896 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -606.064639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.064639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100496 (E_RNA) where: Base-Base interactions energy: -443.062 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.002 local terms energy: -163.036597 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -51.499 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -603.870120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261441 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.003 local terms energy: -167.495271 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.678 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -600.407569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.472974 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.289 local terms energy: -163.551316 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -51.836 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -592.139567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256208 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.316 local terms energy: -156.823290 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.091 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: 128 Temperature: 1.100000 Total energy: -586.909593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584657 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.001 local terms energy: -161.859448 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -50.077 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -582.494153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.494153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505394 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.279 local terms energy: -144.051775 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -553.398495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.398495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047835 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.024 local terms energy: -148.878229 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -557.944443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.944443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.582144 (E_RNA) where: Base-Base interactions energy: -412.650 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.001 local terms energy: -147.441263 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -554.805307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.805307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.137265 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.044 local terms energy: -152.172049 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -48.770 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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -521.770846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.199554 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.084 local terms energy: -129.977714 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -599.621657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.621657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.110594 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.011 local terms energy: -164.978901 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -587.790799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.790799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.039098 (E_RNA) where: Base-Base interactions energy: -439.114 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.004 local terms energy: -148.921450 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.857 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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -590.592175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938344 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.000 local terms energy: -155.175137 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.973 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: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -594.877187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.877187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.176797 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.001 local terms energy: -161.732465 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -591.354438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.354438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.935514 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.002 local terms energy: -158.984733 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -562.663430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.663430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833388 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -163.415 Base-Backbone interact. energy: 0.416 local terms energy: -137.657522 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -573.779301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.919494 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.001 local terms energy: -147.181088 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.866 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -565.263465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.263465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.406271 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.023 local terms energy: -145.314656 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -561.644796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.884873 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.165 local terms energy: -134.839424 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -49.012 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -540.693080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.693080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190005 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -152.107 Base-Backbone interact. energy: 1.501 local terms energy: -137.263189 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -592.339726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.339726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446271 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.158 local terms energy: -157.353602 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -597.284958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.284958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.421006 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.002 local terms energy: -158.518328 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -51.533 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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -596.349497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630263 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.001 local terms energy: -162.767649 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.252 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: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -586.245353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.245353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.468019 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.009 local terms energy: -148.187802 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -582.801165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.801165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.006089 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.003 local terms energy: -147.474321 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -576.208047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629192 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.014 local terms energy: -151.319066 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -575.883202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237102 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.001 local terms energy: -148.565667 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -570.762811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.762811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200518 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.002 local terms energy: -155.291436 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -564.239887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.239887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.629764 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.004 local terms energy: -135.802622 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -552.273671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.273671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.449192 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.001 local terms energy: -148.684358 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.751 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -606.061404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.149547 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.000 local terms energy: -168.505389 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -608.594516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.594516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857571 (E_RNA) where: Base-Base interactions energy: -450.691 where: short stacking energy: -177.141 Base-Backbone interact. energy: -0.046 local terms energy: -158.120657 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -50.842 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -586.085949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288455 (E_RNA) where: Base-Base interactions energy: -431.028 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.005 local terms energy: -155.255667 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -586.486954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.715974 (E_RNA) where: Base-Base interactions energy: -427.499 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.005 local terms energy: -159.224901 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -582.952848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167037 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.001 local terms energy: -159.381430 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.288 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -572.982292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.982292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.635307 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.009 local terms energy: -153.552868 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -569.282216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.282216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533715 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.043 local terms energy: -150.605902 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -567.819920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106656 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.004 local terms energy: -148.457769 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -557.875082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.875082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.090746 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.009 local terms energy: -148.788284 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -548.484246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.484246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049716 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.016 local terms energy: -132.005930 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -609.482065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.482065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.832906 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.122 local terms energy: -162.460909 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -595.918688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141758 (E_RNA) where: Base-Base interactions energy: -443.301 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.001 local terms energy: -152.839942 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.875 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: 132 Temperature: 1.000000 Total energy: -599.390779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.390779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.978665 (E_RNA) where: Base-Base interactions energy: -443.096 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.003 local terms energy: -156.879984 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -50.875 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: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -589.590021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.590021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.066555 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.005 local terms energy: -157.209760 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.521 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -572.724369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.141389 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.009 local terms energy: -148.040362 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -569.362213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.615280 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.000 local terms energy: -153.193772 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -583.481570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.140470 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.001 local terms energy: -152.510398 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.402 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: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -555.265369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.265369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.421460 (E_RNA) where: Base-Base interactions energy: -407.953 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.257 local terms energy: -147.212067 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -569.191119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.191119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522517 (E_RNA) where: Base-Base interactions energy: -421.998 where: short stacking energy: -167.176 Base-Backbone interact. energy: 0.522 local terms energy: -148.046408 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.768 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: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -547.365094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.365094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817113 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.002 local terms energy: -132.197844 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -48.294 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: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -608.833940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.833940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.074183 (E_RNA) where: Base-Base interactions energy: -442.535 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.002 local terms energy: -166.538105 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -614.271779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.271779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.368002 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.007 local terms energy: -174.559815 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -602.811326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.811326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.949302 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.000 local terms energy: -161.943498 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -594.582012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.332199 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.000 local terms energy: -160.779249 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -592.075167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517601 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.000 local terms energy: -156.465608 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -584.768293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195982 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.001 local terms energy: -153.426666 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -45.829 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -561.300103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.472696 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.605 local terms energy: -136.242837 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -574.668374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.800332 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.575 local terms energy: -153.229310 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -549.550883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952557 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.033 local terms energy: -132.451310 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -543.161568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.161568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.853591 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.181 local terms energy: -138.996934 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -604.629904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.629904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.729882 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.253 local terms energy: -161.511656 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -50.619 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -593.785802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.785802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131816 (E_RNA) where: Base-Base interactions energy: -436.318 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.003 local terms energy: -157.810547 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.786 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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -593.095332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309793 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.005 local terms energy: -158.577130 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.227 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -589.903322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.903322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278947 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.003 local terms energy: -151.996605 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -591.013286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.013286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.060334 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.002 local terms energy: -156.699324 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -585.024941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229876 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.157 local terms energy: -150.149949 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -576.124667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.124667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.341750 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.014 local terms energy: -157.000313 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -553.006757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.401142 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -150.566 Base-Backbone interact. energy: 0.021 local terms energy: -146.029578 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -555.282341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.282341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.600951 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.064 local terms energy: -139.403791 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -531.904102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.904102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.349603 (E_RNA) where: Base-Base interactions energy: -404.470 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.007 local terms energy: -127.872771 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -48.360 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: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -611.766218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.876789 (E_RNA) where: Base-Base interactions energy: -445.422 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.331 local terms energy: -166.124365 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -607.185886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.185886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.196746 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.126 local terms energy: -168.116172 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.011 (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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -588.224127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.224127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496853 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.002 local terms energy: -149.617605 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -48.563 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: 135 Temperature: 1.050000 Total energy: -589.594662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.594662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215345 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.157 local terms energy: -163.442714 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -581.773160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.773160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.064914 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.000 local terms energy: -166.018127 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -584.301267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.301267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.593152 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.165 local terms energy: -156.038010 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -575.129330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.129330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517993 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.003 local terms energy: -142.103252 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -556.445417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.445417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806222 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.002 local terms energy: -135.639633 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -559.886693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.886693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.198218 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.001 local terms energy: -134.673888 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -528.609311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.609311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.751865 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.115 local terms energy: -120.977505 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -46.473 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: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -610.494669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.494669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839168 (E_RNA) where: Base-Base interactions energy: -443.652 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.591 local terms energy: -166.596107 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.344 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: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -591.586323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088494 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.001 local terms energy: -153.135346 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -597.707750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.194011 (E_RNA) where: Base-Base interactions energy: -441.713 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.002 local terms energy: -156.478567 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -589.137573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653461 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.001 local terms energy: -159.534527 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -582.543625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675867 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.001 local terms energy: -142.363667 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.377 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: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -574.953834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.295235 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.002 local terms energy: -147.293664 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -567.848718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.848718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402501 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.245 local terms energy: -143.421670 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.554 (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: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -556.954505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.954505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.417627 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.004 local terms energy: -149.075720 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.467 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -542.621109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784277 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.004 local terms energy: -130.460245 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -558.443431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.443431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181300 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -157.476 Base-Backbone interact. energy: 1.142 local terms energy: -153.166542 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -609.674323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.674323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.895801 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.007 local terms energy: -162.175345 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -604.184847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.401300 (E_RNA) where: Base-Base interactions energy: -436.978 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.001 local terms energy: -167.422883 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -48.935 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: 137 Temperature: 1.000000 Total energy: -595.440649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.440649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848425 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.042 local terms energy: -158.688225 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -589.421074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.421074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705725 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.280 local terms energy: -158.445977 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.844 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -579.357583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623454 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.001 local terms energy: -157.128609 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -578.639453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.639453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934477 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.001 local terms energy: -149.630795 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -571.592154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145358 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.001 local terms energy: -148.521049 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -566.784175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.784175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.044163 (E_RNA) where: Base-Base interactions energy: -416.173 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.015 local terms energy: -150.855819 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -549.411440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.411440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814617 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.001 local terms energy: -137.172362 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -545.415586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.703985 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.006 local terms energy: -144.583666 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -49.836 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: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -612.530862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.530862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.009696 (E_RNA) where: Base-Base interactions energy: -443.951 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.006 local terms energy: -169.053269 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -606.229582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.229582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.335323 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.239 local terms energy: -167.340932 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -47.543 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: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -595.614893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.838699 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.122 local terms energy: -154.929323 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -47.506 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: 138 Temperature: 1.050000 Total energy: -586.870940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.870940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103385 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.003 local terms energy: -159.900469 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -584.564938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.564938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.906878 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.433 local terms energy: -149.085226 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -572.288074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583683 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -156.859 Base-Backbone interact. energy: -0.214 local terms energy: -153.438748 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -47.613 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: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -553.193212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.193212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304646 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.043 local terms energy: -143.088764 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -550.673577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.967098 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.049 local terms energy: -142.808307 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -560.619033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.619033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012380 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -168.899 Base-Backbone interact. energy: 0.145 local terms energy: -138.239367 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -549.097171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.403199 (E_RNA) where: Base-Base interactions energy: -423.916 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.004 local terms energy: -125.483403 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -605.264601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.264601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376481 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.008 local terms energy: -165.284182 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -48.126 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -608.883155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.883155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.971103 (E_RNA) where: Base-Base interactions energy: -443.944 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.002 local terms energy: -165.469620 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -593.281268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.281268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.392690 (E_RNA) where: Base-Base interactions energy: -439.571 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.290 local terms energy: -153.531548 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -52.136 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -586.651153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664118 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.002 local terms energy: -154.806168 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -585.985525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.985525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141468 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.041 local terms energy: -150.813059 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.236 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: 139 Temperature: 1.150000 Total energy: -573.025334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.025334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429189 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.003 local terms energy: -148.957871 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -564.456005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.456005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720293 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.043 local terms energy: -142.186729 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.683 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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -563.294505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862324 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.008 local terms energy: -151.165427 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -558.086601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.086601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431388 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.001 local terms energy: -131.999616 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -538.461068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.461068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.545259 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.075 local terms energy: -126.963643 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -47.440 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -615.282945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.282945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.395373 (E_RNA) where: Base-Base interactions energy: -446.406 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.002 local terms energy: -168.987369 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.363 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -599.572687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916646 (E_RNA) where: Base-Base interactions energy: -437.919 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.137 local terms energy: -161.860790 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -593.346485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445130 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.005 local terms energy: -153.879929 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -51.229 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -589.705624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.705624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837379 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.003 local terms energy: -154.886526 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -46.859 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -577.574404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.574404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.972409 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.158 local terms energy: -155.205907 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.922 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: 140 Temperature: 1.150000 Total energy: -582.107043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.391534 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.290 local terms energy: -152.736181 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -571.951778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.951778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038562 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.030 local terms energy: -150.711355 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.955 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -563.053781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.053781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.610206 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.004 local terms energy: -151.059360 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -50.686 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -548.949283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.949283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.431844 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.002 local terms energy: -127.201369 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.405 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: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -543.743995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.743995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.220220 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.579 local terms energy: -135.540450 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -48.668 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: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -612.513478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.513478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.608325 (E_RNA) where: Base-Base interactions energy: -445.736 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.041 local terms energy: -166.831655 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.981 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -597.052586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.202954 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.001 local terms energy: -165.601234 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -598.686480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.686480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.835841 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.001 local terms energy: -163.522200 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -589.564188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.564188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798597 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.037 local terms energy: -162.830833 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.643 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: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -573.040939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.040939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340501 (E_RNA) where: Base-Base interactions energy: -413.003 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.002 local terms energy: -160.336009 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -580.270096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.521743 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.002 local terms energy: -154.371584 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.654 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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -569.523684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.523684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.885152 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.002 local terms energy: -149.356640 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -571.794900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217939 (E_RNA) where: Base-Base interactions energy: -423.499 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.002 local terms energy: -148.717200 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -49.873 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: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -555.510482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.510482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.902997 (E_RNA) where: Base-Base interactions energy: -405.531 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.001 local terms energy: -151.371042 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -554.054428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334255 (E_RNA) where: Base-Base interactions energy: -405.662 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.007 local terms energy: -148.665196 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -49.994 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: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.931007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.270023 (E_RNA) where: Base-Base interactions energy: -440.908 where: short stacking energy: -175.785 Base-Backbone interact. energy: -0.004 local terms energy: -167.904849 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -606.428009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.428009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.743799 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.002 local terms energy: -171.223246 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -582.041410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167036 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.588 local terms energy: -154.578641 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.782 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -592.068253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.367427 (E_RNA) where: Base-Base interactions energy: -430.592 where: short stacking energy: -165.188 Base-Backbone interact. energy: 0.460 local terms energy: -162.235866 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -579.963882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.963882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.508431 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.001 local terms energy: -152.025608 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -49.614 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -577.724241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.724241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.002101 (E_RNA) where: Base-Base interactions energy: -424.599 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.076 local terms energy: -153.326958 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -568.187347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368257 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.002 local terms energy: -146.860425 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -566.904057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.904057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125948 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.124 local terms energy: -155.669012 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.965 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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -541.588452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.588452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.433136 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.042 local terms energy: -136.470654 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -552.589706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.589706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290020 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.616 local terms energy: -146.947408 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -609.307028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.307028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.885531 (E_RNA) where: Base-Base interactions energy: -444.692 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.000 local terms energy: -165.193375 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.713 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -606.645935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.645935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.760601 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.000 local terms energy: -167.803927 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.951 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -598.872296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.872296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207031 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.002 local terms energy: -159.330681 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -587.265659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401738 (E_RNA) where: Base-Base interactions energy: -432.569 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.004 local terms energy: -154.828865 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -48.039 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: 143 Temperature: 1.100000 Total energy: -583.440827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.693235 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.110 local terms energy: -154.952849 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -580.977812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.977812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.121665 (E_RNA) where: Base-Base interactions energy: -431.972 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.164 local terms energy: -148.985188 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -50.521 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -569.770825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.770825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.145401 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.312 local terms energy: -155.840729 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -548.631438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124380 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.005 local terms energy: -145.338181 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -577.591724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.591724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.936139 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.001 local terms energy: -148.010722 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -538.909414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.909414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.273340 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -152.530 Base-Backbone interact. energy: 0.362 local terms energy: -125.804619 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -612.670350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.670350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.038039 (E_RNA) where: Base-Base interactions energy: -443.830 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.001 local terms energy: -169.207624 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -52.297 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -604.036096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242342 (E_RNA) where: Base-Base interactions energy: -441.773 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.011 local terms energy: -162.458687 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -600.525521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881218 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.002 local terms energy: -164.961964 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -587.258734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499277 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.023 local terms energy: -155.298566 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -580.230750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.230750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247838 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.001 local terms energy: -153.634585 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -582.958777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732139 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.000 local terms energy: -159.717196 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -569.727430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.727430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049000 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.174 local terms energy: -137.770319 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -548.183982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455690 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.002 local terms energy: -136.924195 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -552.334510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.334510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.716633 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.003 local terms energy: -145.619809 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -537.010725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.010725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.433627 (E_RNA) where: Base-Base interactions energy: -404.179 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.005 local terms energy: -133.249534 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -49.022 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -612.958193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.958193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.061772 (E_RNA) where: Base-Base interactions energy: -452.182 where: short stacking energy: -176.276 Base-Backbone interact. energy: -0.001 local terms energy: -160.887068 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -613.064400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.064400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.166961 (E_RNA) where: Base-Base interactions energy: -451.135 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.042 local terms energy: -161.990500 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -597.848252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.848252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073139 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.291 local terms energy: -158.624393 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -590.865888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.013727 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.002 local terms energy: -156.934250 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.690 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -579.118509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.118509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.286871 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.002 local terms energy: -149.241246 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -569.422344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.422344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.935765 (E_RNA) where: Base-Base interactions energy: -412.627 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.043 local terms energy: -157.265522 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -48.778 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -562.958662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.958662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336045 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.008 local terms energy: -139.896099 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -552.217513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.490126 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.042 local terms energy: -138.620121 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -552.465437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759160 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.001 local terms energy: -148.339973 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -543.933585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.933585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528563 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.007 local terms energy: -144.618326 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -609.852785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.852785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.089881 (E_RNA) where: Base-Base interactions energy: -444.631 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.001 local terms energy: -165.458090 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -603.555670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993072 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.001 local terms energy: -160.101660 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -600.158916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211366 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.000 local terms energy: -159.607582 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -52.513 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -589.729020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.729020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.141288 (E_RNA) where: Base-Base interactions energy: -431.518 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.013 local terms energy: -158.610992 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -587.085762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.085762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.255889 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.280 local terms energy: -159.211154 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.537 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -575.209937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.209937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.507394 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.002 local terms energy: -155.336599 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -564.082911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.245125 (E_RNA) where: Base-Base interactions energy: -411.139 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.068 local terms energy: -154.468659 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -557.113008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.113008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.254762 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.001 local terms energy: -145.141283 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -543.253119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.253119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578759 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.002 local terms energy: -149.872116 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -542.012730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.012730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.449150 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.220 local terms energy: -143.326741 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.504853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.504853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.560527 (E_RNA) where: Base-Base interactions energy: -447.432 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.001 local terms energy: -162.127205 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.268 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: 147 Temperature: 0.950000 Total energy: -599.645186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868296 (E_RNA) where: Base-Base interactions energy: -439.458 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.000 local terms energy: -160.410010 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -48.018 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: 147 Temperature: 1.000000 Total energy: -594.863134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.863134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011267 (E_RNA) where: Base-Base interactions energy: -436.851 where: short stacking energy: -168.475 Base-Backbone interact. energy: 0.230 local terms energy: -158.390092 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -590.210597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.210597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408264 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.008 local terms energy: -158.844018 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -591.538192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.538192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.712272 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.001 local terms energy: -153.154478 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -574.985122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.172610 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.047 local terms energy: -149.214944 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -569.712718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.712718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.065382 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.004 local terms energy: -145.779539 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.776 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: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -563.768030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.768030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281427 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.005 local terms energy: -148.799164 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -560.921696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.099573 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.001 local terms energy: -141.261355 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -537.514745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.514745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242658 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.002 local terms energy: -141.134583 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -608.046796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.046796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.234908 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.124 local terms energy: -166.032504 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -607.582195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.582195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739344 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.127 local terms energy: -164.932795 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -587.842368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.842368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887840 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.299 local terms energy: -148.582791 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -599.159301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.159301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605573 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.000 local terms energy: -169.647794 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -51.162 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -581.381597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.381597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.694127 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.017 local terms energy: -152.394222 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.230 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: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -586.795239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101188 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.043 local terms energy: -155.505974 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.242 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -577.498596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.498596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.565864 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.002 local terms energy: -150.774356 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -557.595143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.595143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881020 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.001 local terms energy: -134.606030 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -45.646 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: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -526.605104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.605104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.850650 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.008 local terms energy: -125.853530 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -10.104 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -545.008468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.826370 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.006 local terms energy: -139.471690 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -47.978 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -617.550020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.550020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.629144 (E_RNA) where: Base-Base interactions energy: -444.162 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.002 local terms energy: -173.464945 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -52.171 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -600.114919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.198049 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -160.421 Base-Backbone interact. energy: 0.387 local terms energy: -171.335208 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -51.336 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: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -588.977107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.977107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150592 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.003 local terms energy: -167.405896 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -582.474606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791487 (E_RNA) where: Base-Base interactions energy: -427.925 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.007 local terms energy: -154.859404 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -599.944208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.944208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.308360 (E_RNA) where: Base-Base interactions energy: -443.038 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.001 local terms energy: -157.269419 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -48.226 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -576.062770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.062770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.467453 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.012 local terms energy: -151.186463 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -567.142710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.439009 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.173 local terms energy: -153.695145 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -48.329 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -555.114188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.503436 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.001 local terms energy: -143.291604 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -47.620 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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -528.442594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.442594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.575138 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.025 local terms energy: -132.520622 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.996 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -536.668433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.668433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.834729 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.001 local terms energy: -136.656868 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -619.395360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.395360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.600381 (E_RNA) where: Base-Base interactions energy: -456.520 where: short stacking energy: -177.725 Base-Backbone interact. energy: -0.011 local terms energy: -163.069149 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -613.236954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.236954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335457 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.001 local terms energy: -166.203819 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -50.449 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -593.027650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254564 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.002 local terms energy: -155.127953 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -594.504960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.605565 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.399309 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -592.173318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.173318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583572 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.000 local terms energy: -161.690605 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -580.373402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565250 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.001 local terms energy: -145.194362 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -562.669989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.992316 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.421 local terms energy: -140.319628 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -577.309883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.648972 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.001 local terms energy: -153.292821 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -540.289101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.289101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.032473 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.018 local terms energy: -145.068715 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -529.904362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.904362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.571053 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.015 local terms energy: -133.202404 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -618.582799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.582799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.662614 (E_RNA) where: Base-Base interactions energy: -453.725 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.001 local terms energy: -164.936943 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -596.356933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.356933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566875 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.003 local terms energy: -158.097039 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.615661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.778843 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.001 local terms energy: -165.489620 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -593.227269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.227269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.324128 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.001 local terms energy: -161.408190 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -583.967105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243269 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.216 local terms energy: -158.760893 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -572.494955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.494955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973577 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.001 local terms energy: -146.556059 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -572.025877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.025877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.500625 (E_RNA) where: Base-Base interactions energy: -419.254 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.006 local terms energy: -153.240026 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -568.075858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.075858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772190 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.002 local terms energy: -149.459065 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -538.345385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.345385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.555328 (E_RNA) where: Base-Base interactions energy: -402.672 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.015 local terms energy: -135.867501 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -46.231 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -538.899785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.899785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.461189 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.004 local terms energy: -136.347383 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -47.460 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: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -614.185281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.185281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.279061 (E_RNA) where: Base-Base interactions energy: -451.951 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.001 local terms energy: -162.326895 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -596.144331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.144331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.471729 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.012 local terms energy: -158.601003 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.893 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -599.146690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.146690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.703587 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.156 local terms energy: -153.473768 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.389 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: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -598.078110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.078110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451889 (E_RNA) where: Base-Base interactions energy: -445.538 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.005 local terms energy: -152.909112 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -585.104499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599233 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.251 local terms energy: -154.003535 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.119 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -590.510963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155524 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.241 local terms energy: -161.104445 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -572.562387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640142 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.003 local terms energy: -158.324659 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -567.395620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862774 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.018 local terms energy: -154.449359 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -47.321 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: 152 Temperature: 1.300000 Total energy: -545.186289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.186289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.642457 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -153.618 Base-Backbone interact. energy: 0.363 local terms energy: -139.709046 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -538.562659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.977056 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.005 local terms energy: -140.440575 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -47.290 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: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -611.491327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.491327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.610248 (E_RNA) where: Base-Base interactions energy: -449.998 where: short stacking energy: -176.568 Base-Backbone interact. energy: -0.240 local terms energy: -161.372367 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.468093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954829 (E_RNA) where: Base-Base interactions energy: -437.220 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.033 local terms energy: -166.702460 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -598.003177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.003177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201707 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.006 local terms energy: -164.634426 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -586.480961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736036 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.002 local terms energy: -157.806524 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -587.061670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.061670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.255180 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.004 local terms energy: -155.518808 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -575.688978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957143 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.001 local terms energy: -150.127616 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -571.530811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.530811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904370 (E_RNA) where: Base-Base interactions energy: -423.832 where: short stacking energy: -163.949 Base-Backbone interact. energy: 0.080 local terms energy: -148.151972 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.345 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -578.142942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.697023 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.002 local terms energy: -147.747782 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -552.871805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.871805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.250519 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -151.522 Base-Backbone interact. energy: -0.001 local terms energy: -140.917735 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -48.930 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: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -541.931460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.931460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.263711 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.027 local terms energy: -143.298899 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -47.003 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: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -610.299195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.299195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.786227 (E_RNA) where: Base-Base interactions energy: -443.899 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.001 local terms energy: -166.886651 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -596.155846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440759 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.004 local terms energy: -166.486230 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.839 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -600.794668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.983102 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.000 local terms energy: -160.234491 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -52.022 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -573.573483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019987 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.003 local terms energy: -157.314414 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -47.511 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -586.746063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036624 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.171 local terms energy: -157.663054 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -579.880513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.161508 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.005 local terms energy: -157.296760 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -566.637071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.098554 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.004 local terms energy: -148.565980 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -564.353969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664494 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.002 local terms energy: -148.638638 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -534.241535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.241535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.372356 (E_RNA) where: Base-Base interactions energy: -406.816 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.639 local terms energy: -126.916792 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -542.858738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.858738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.368077 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.001 local terms energy: -135.540535 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -611.559323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.559323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.748053 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.000 local terms energy: -169.769910 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -52.414 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: 155 Temperature: 0.950000 Total energy: -600.895072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.944644 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.001 local terms energy: -157.848980 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -597.332293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.370787 (E_RNA) where: Base-Base interactions energy: -424.785 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.003 local terms energy: -172.582317 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -583.676662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.128180 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.002 local terms energy: -145.883691 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -590.943361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410816 (E_RNA) where: Base-Base interactions energy: -438.589 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.005 local terms energy: -152.816627 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.771 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -582.968053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332250 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.002 local terms energy: -157.475259 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -51.392 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: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -556.493646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.493646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.759042 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.003 local terms energy: -135.118886 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.265 (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: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -555.613645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.613645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060880 (E_RNA) where: Base-Base interactions energy: -407.589 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.004 local terms energy: -148.468374 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -551.559453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180442 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.009 local terms energy: -143.955046 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -531.642041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.642041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.553490 (E_RNA) where: Base-Base interactions energy: -389.483 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.001 local terms energy: -143.069629 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.388 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: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -608.067290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.067290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356995 (E_RNA) where: Base-Base interactions energy: -448.404 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.000 local terms energy: -159.952209 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -599.098465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283370 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.001 local terms energy: -163.909483 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -596.170873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339176 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -176.117 Base-Backbone interact. energy: -0.001 local terms energy: -152.854354 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.383 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: 156 Temperature: 1.050000 Total energy: -581.963139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220923 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.280 local terms energy: -150.535220 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.258 (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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -590.425393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.811747 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.790 local terms energy: -159.439589 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -580.081496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.081496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792846 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -158.928 Base-Backbone interact. energy: 0.521 local terms energy: -164.307238 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.808 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -568.440745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.600103 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.005 local terms energy: -138.618000 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -566.541448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.541448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.851573 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.246 local terms energy: -149.513230 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -547.142021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.372357 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.010 local terms energy: -151.592038 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -47.159 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: 156 Temperature: 1.350000 Total energy: -548.752909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.752909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775201 (E_RNA) where: Base-Base interactions energy: -406.901 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.041 local terms energy: -143.856392 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -614.856960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.856960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901021 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.001 local terms energy: -168.239277 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -604.042975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.042975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278439 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.042 local terms energy: -168.404988 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -596.780474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.819296 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.002 local terms energy: -154.564470 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -590.001499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.001499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.218344 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.001 local terms energy: -154.525436 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -583.870963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.870963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152769 (E_RNA) where: Base-Base interactions energy: -429.876 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.001 local terms energy: -154.275634 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -570.672654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896872 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.002 local terms energy: -150.519082 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -578.976132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144298 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -166.129 Base-Backbone interact. energy: 1.320 local terms energy: -147.393068 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -568.351646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.351646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603486 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.045 local terms energy: -147.311970 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -551.673930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.673930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.011224 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.009 local terms energy: -143.928944 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -533.425384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.425384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.749747 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.139 local terms energy: -138.267857 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.812628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.812628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.869789 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.000 local terms energy: -167.400307 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.000 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: 158 Temperature: 0.950000 Total energy: -598.171220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.689982 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -165.018506 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.858 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: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -597.407046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538283 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.001 local terms energy: -157.778339 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -597.798338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.798338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.922093 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.001 local terms energy: -157.075700 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -579.394522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769033 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.156 local terms energy: -153.735185 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -566.373962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.373962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.580924 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.001 local terms energy: -150.151493 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -47.496 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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -578.070555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.070555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452989 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.007 local terms energy: -156.953130 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -563.784795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011355 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.001 local terms energy: -136.514553 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -47.886 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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -552.294659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.294659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.743110 (E_RNA) where: Base-Base interactions energy: -406.397 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.003 local terms energy: -146.343658 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -553.589067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.069311 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.002 local terms energy: -146.874761 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -612.148449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.148449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.222855 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.798 local terms energy: -167.112527 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -595.301806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.892289 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.001 local terms energy: -156.228265 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -52.591 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -600.785145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.785145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843574 (E_RNA) where: Base-Base interactions energy: -449.635 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.001 local terms energy: -152.667842 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -597.114439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.243370 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.002 local terms energy: -163.442769 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -47.724 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -593.425499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.616224 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.000 local terms energy: -154.830012 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -577.020926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.020926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288539 (E_RNA) where: Base-Base interactions energy: -431.674 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.000 local terms energy: -145.614220 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -569.042703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.042703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.521185 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.001 local terms energy: -147.317267 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -557.157980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.157980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397265 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.001 local terms energy: -142.135129 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -549.699064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430245 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.001 local terms energy: -140.571184 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -556.814411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.756673 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.003 local terms energy: -146.708611 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -602.347769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.347769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.479086 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.241 local terms energy: -162.018092 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -608.562577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.562577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766837 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.000 local terms energy: -167.007830 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -50.766 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -597.131522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.343805 (E_RNA) where: Base-Base interactions energy: -437.070 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.041 local terms energy: -160.232479 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -590.491268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596248 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.006 local terms energy: -158.515062 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -51.608 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -585.885808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.132396 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.042 local terms energy: -153.532806 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -570.658602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.658602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765864 (E_RNA) where: Base-Base interactions energy: -429.967 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.022 local terms energy: -142.263896 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -567.586988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.852441 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.006 local terms energy: -141.173236 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -43.429 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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -555.681251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965872 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.674 local terms energy: -140.171457 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -567.446505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.446505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.760980 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.003 local terms energy: -149.837591 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.774 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: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -546.845189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.845189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.966941 (E_RNA) where: Base-Base interactions energy: -412.997 where: short stacking energy: -149.180 Base-Backbone interact. energy: 0.490 local terms energy: -137.092627 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -610.810562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.810562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462323 (E_RNA) where: Base-Base interactions energy: -446.000 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -165.461542 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -600.488149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.488149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735098 (E_RNA) where: Base-Base interactions energy: -440.800 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.001 local terms energy: -159.934766 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.320 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -600.349112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.349112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.788221 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.000 local terms energy: -165.258755 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -578.338235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.522334 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.169 local terms energy: -150.076490 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -584.758415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.758415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.062196 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.000 local terms energy: -160.610257 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -579.710696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.175070 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.002 local terms energy: -155.276733 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -575.306905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.540762 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.007 local terms energy: -151.672367 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -570.679392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.878654 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.198 local terms energy: -153.018284 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -52.251 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -552.629528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.050882 (E_RNA) where: Base-Base interactions energy: -409.867 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.006 local terms energy: -143.177756 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -555.493193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.816145 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.005 local terms energy: -140.521823 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -599.627492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.627492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006252 (E_RNA) where: Base-Base interactions energy: -442.191 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.042 local terms energy: -157.772878 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.023 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: 162 Temperature: 0.950000 Total energy: -596.815192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.815192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.921815 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.000 local terms energy: -162.607808 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -47.627 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -602.632962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.632962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.156434 (E_RNA) where: Base-Base interactions energy: -444.022 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.004 local terms energy: -159.130023 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -51.424 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: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -584.920779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.920779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165089 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.006 local terms energy: -152.959205 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.610 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: 162 Temperature: 1.100000 Total energy: -586.031235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.031235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.356046 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.001 local terms energy: -152.731765 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -589.282373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538310 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.001 local terms energy: -159.561083 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -571.724102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051407 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.044 local terms energy: -150.444659 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -50.897 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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -574.456577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.456577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530890 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.064 local terms energy: -147.943083 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -575.320442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.320442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.468964 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.281 local terms energy: -155.626791 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -550.811001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.811001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.655484 (E_RNA) where: Base-Base interactions energy: -413.706 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.157 local terms energy: -137.792524 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -47.618 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: 163 Temperature: 0.900000 Total energy: -610.738381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.738381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.165233 (E_RNA) where: Base-Base interactions energy: -451.041 where: short stacking energy: -177.206 Base-Backbone interact. energy: -0.001 local terms energy: -160.875627 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -597.374628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607612 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.002 local terms energy: -158.606610 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.737 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -602.968566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.968566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.071126 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.001 local terms energy: -168.845983 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -50.028 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -592.698426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.698426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.899209 (E_RNA) where: Base-Base interactions energy: -435.161 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.396 local terms energy: -157.342643 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -48.958 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -585.119606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.119606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207567 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.003 local terms energy: -149.377005 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.906 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: 163 Temperature: 1.150000 Total energy: -567.509348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.509348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.938702 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.063 local terms energy: -140.564339 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -572.576423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.576423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881744 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.077 local terms energy: -152.607290 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -562.533794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.533794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964477 (E_RNA) where: Base-Base interactions energy: -411.643 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.000 local terms energy: -153.047602 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -544.370103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.370103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499839 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.170 local terms energy: -138.024585 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.666 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -555.578275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.578275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833493 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.003 local terms energy: -140.289709 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -611.302883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.457389 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.001 local terms energy: -167.340718 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.093 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -597.645465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.645465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905130 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.001 local terms energy: -157.951127 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -49.516 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: 164 Temperature: 1.000000 Total energy: -598.517653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.517653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831119 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.007 local terms energy: -161.589696 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.147 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: 164 Temperature: 1.050000 Total energy: -594.812821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.114061 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.633 local terms energy: -161.381036 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -592.621106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.621106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.451540 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.002 local terms energy: -158.432935 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -574.464508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.785518 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.002 local terms energy: -151.760905 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.312 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -569.648997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.648997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.836200 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.122 local terms energy: -136.548324 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -567.460723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021831 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.280 local terms energy: -151.977182 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.591 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -546.995103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.995103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235571 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -158.572 Base-Backbone interact. energy: 0.121 local terms energy: -135.066342 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -45.132 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -548.046116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.046116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387436 (E_RNA) where: Base-Base interactions energy: -414.195 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.015 local terms energy: -134.176917 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -607.127018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528903 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -171.937 Base-Backbone interact. energy: -0.000 local terms energy: -161.004736 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -47.980 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -606.165586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.165586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294134 (E_RNA) where: Base-Base interactions energy: -447.983 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.062 local terms energy: -158.249451 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -594.265242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.265242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.534445 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.633 local terms energy: -155.635676 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -585.619202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.619202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060462 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.042 local terms energy: -153.322338 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -51.154 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: 165 Temperature: 1.100000 Total energy: -578.317566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.317566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.556996 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.016 local terms energy: -154.918415 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -588.571602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.571602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779832 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.002 local terms energy: -153.588981 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -579.237531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.237531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.400271 (E_RNA) where: Base-Base interactions energy: -425.678 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.124 local terms energy: -153.597985 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -569.040326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.040326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766084 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.001 local terms energy: -143.281785 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -550.993253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.993253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.288899 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.001 local terms energy: -134.615940 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -44.624 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: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -522.481947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.481947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.511642 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.019 local terms energy: -124.393586 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -605.926324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.926324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.956350 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.007 local terms energy: -166.103896 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -596.273893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.475909 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.033 local terms energy: -159.184586 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -592.821735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.890635 (E_RNA) where: Base-Base interactions energy: -439.458 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.295 local terms energy: -153.137152 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -50.026 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -599.273726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.273726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379876 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.002 local terms energy: -168.977010 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -582.072053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.072053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.174471 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.001 local terms energy: -150.132963 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -573.098501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531831 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.061 local terms energy: -152.593246 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -48.379 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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -577.572882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.046273 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.001 local terms energy: -159.247902 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -552.033740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.033740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539919 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.003 local terms energy: -156.079577 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -535.016176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.016176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.664787 (E_RNA) where: Base-Base interactions energy: -397.720 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.418 local terms energy: -137.526852 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -46.076 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -531.140022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.140022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.587759 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.005 local terms energy: -120.540474 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -45.554 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: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -606.638315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.690340 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.004 local terms energy: -165.991689 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -51.217 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: 167 Temperature: 0.950000 Total energy: -597.559725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.559725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.948167 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.004 local terms energy: -167.512874 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -585.271435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.271435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747225 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.013 local terms energy: -158.442112 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -589.712795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.984740 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.003 local terms energy: -155.437685 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -50.966 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: 167 Temperature: 1.100000 Total energy: -585.429402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785416 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.006 local terms energy: -155.012655 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -581.992337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462697 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.042 local terms energy: -151.615301 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.903 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -574.546515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.546515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780245 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.002 local terms energy: -145.754332 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -551.203682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.203682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773982 (E_RNA) where: Base-Base interactions energy: -411.632 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.501 local terms energy: -139.641152 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -45.643 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: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -541.181561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.181561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.643009 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.280 local terms energy: -132.116982 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -541.923363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.923363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.416542 (E_RNA) where: Base-Base interactions energy: -407.220 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.011 local terms energy: -135.432708 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -603.807172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.807172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239896 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.001 local terms energy: -165.753824 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -606.500755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.500755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792380 (E_RNA) where: Base-Base interactions energy: -442.811 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.001 local terms energy: -163.980100 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -596.337653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595411 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.002 local terms energy: -159.890990 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.270 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: 168 Temperature: 1.050000 Total energy: -588.749740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.585776 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.002 local terms energy: -166.544438 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.976 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: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -581.528108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.528108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826159 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.163 local terms energy: -158.788727 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -575.755142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083976 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.001 local terms energy: -145.628102 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -577.107718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.107718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.372893 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.027 local terms energy: -149.971799 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -48.065 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -559.343451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.343451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.767451 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.001 local terms energy: -148.045431 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.374 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: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -533.535024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.535024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.028827 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.132 local terms energy: -140.209178 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -44.782 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: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -554.354000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.354000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.681219 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.082 local terms energy: -145.946928 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.971 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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -611.880372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.880372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.935089 (E_RNA) where: Base-Base interactions energy: -446.534 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.009 local terms energy: -165.392146 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -52.153 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -602.658937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753128 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -172.891 Base-Backbone interact. energy: -0.001 local terms energy: -161.750219 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -600.897503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.897503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.021213 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.213 local terms energy: -156.847706 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -590.648041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.976994 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.000 local terms energy: -159.093972 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.712 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -587.475123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.633536 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.007 local terms energy: -154.153840 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.858 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -590.792388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236434 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.001 local terms energy: -154.435698 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -52.759 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -565.676801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.676801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363281 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -164.007 Base-Backbone interact. energy: -1.162 local terms energy: -145.103000 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -569.700375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.947427 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.001 local terms energy: -142.905271 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -531.907713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.907713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.523368 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.113 local terms energy: -130.880302 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -45.962 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: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -542.605396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.605396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.018676 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.132 local terms energy: -140.372235 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -45.367 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: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.998932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.998932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.067445 (E_RNA) where: Base-Base interactions energy: -443.538 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.003 local terms energy: -162.526838 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -605.414213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.703336 (E_RNA) where: Base-Base interactions energy: -441.966 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.157 local terms energy: -163.580275 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -605.963120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.155943 (E_RNA) where: Base-Base interactions energy: -448.547 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.003 local terms energy: -157.606796 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.095 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -586.864455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.864455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.163842 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.040 local terms energy: -153.263977 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.042 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -590.950231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210103 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.009 local terms energy: -160.931616 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -572.613849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.613849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961783 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.415 local terms energy: -149.109736 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -573.774428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.774428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877663 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.004 local terms energy: -146.036217 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -560.834222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.834222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.050034 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.004 local terms energy: -133.576480 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -46.701 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: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -551.677309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.677309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.787173 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.593 local terms energy: -140.249794 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -46.021 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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -534.917738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.917738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.266996 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.849 local terms energy: -135.739691 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -603.978848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.464750 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.001 local terms energy: -162.007038 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.188 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: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -609.195662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.195662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.261221 (E_RNA) where: Base-Base interactions energy: -440.952 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.002 local terms energy: -168.307396 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -50.832 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -595.477503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573048 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.283 local terms energy: -157.113757 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.107 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -592.175260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.175260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303361 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.042 local terms energy: -159.831832 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -589.143694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914594 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.123 local terms energy: -164.760674 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -570.800072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127219 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.003 local terms energy: -151.421783 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -561.498034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.023542 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.003 local terms energy: -147.012148 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -543.599697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.599697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926161 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -153.825 Base-Backbone interact. energy: 0.512 local terms energy: -131.462072 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -553.841212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.841212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182028 (E_RNA) where: Base-Base interactions energy: -411.931 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.074 local terms energy: -142.249548 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -534.846177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.846177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.661036 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.030 local terms energy: -146.344192 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -47.646 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: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -612.035930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.035930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325664 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.239 local terms energy: -169.991491 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.715 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -602.333077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.333077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541453 (E_RNA) where: Base-Base interactions energy: -444.595 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.000 local terms energy: -157.946193 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -51.507 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -602.347164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.347164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.599336 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.001 local terms energy: -166.210317 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.043 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -592.574680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.574680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.807566 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.159 local terms energy: -159.135218 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.482 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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -589.826833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.826833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168277 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.002 local terms energy: -160.584146 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -584.442656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.442656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.559010 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.001 local terms energy: -151.098569 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.116 (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: 172 Temperature: 1.200000 Total energy: -560.107207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.107207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.218748 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.001 local terms energy: -144.415067 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -569.535598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.535598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.984378 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.001 local terms energy: -142.147164 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -46.880 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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -546.023140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.023140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.193280 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.003 local terms energy: -135.087781 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -48.426 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: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -539.275221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.275221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.988225 (E_RNA) where: Base-Base interactions energy: -397.521 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.005 local terms energy: -142.462545 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -619.086638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.086638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.125423 (E_RNA) where: Base-Base interactions energy: -448.547 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.123 local terms energy: -170.454954 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -601.038489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.038489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.367095 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.044 local terms energy: -159.429876 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.468 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -587.250357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.250357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533016 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.239 local terms energy: -160.607866 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -51.600 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: 173 Temperature: 1.050000 Total energy: -587.893343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.893343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.061309 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.122 local terms energy: -157.175852 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -582.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621820 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.001 local terms energy: -153.861958 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.058 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -568.934766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.934766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.310394 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.004 local terms energy: -152.811752 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -573.131915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.489265 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.147 local terms energy: -153.372240 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -51.134 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: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -569.078883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415740 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.239 local terms energy: -145.784321 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -47.733 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: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -554.354954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.354954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.734780 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.004 local terms energy: -146.926272 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -554.925954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456912 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.001 local terms energy: -152.387525 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -612.300271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.300271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.570317 (E_RNA) where: Base-Base interactions energy: -448.987 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.003 local terms energy: -163.580743 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -52.351 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: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -596.654838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788914 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.001 local terms energy: -158.092655 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -52.243 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -596.162955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.162955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193591 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.002 local terms energy: -159.167451 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -585.793758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.054706 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.001 local terms energy: -155.132796 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -585.841464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.932997 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.001 local terms energy: -145.258800 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -580.480574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.480574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.041819 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.005 local terms energy: -157.258469 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.227 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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -568.602555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.602555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812456 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.002 local terms energy: -149.159940 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -560.068271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226172 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.576 local terms energy: -143.640803 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -49.504 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -562.464028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.464028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627498 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.001 local terms energy: -138.339860 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -535.660286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.943027 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.003 local terms energy: -125.215570 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -48.026 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -613.527475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.527475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.591817 (E_RNA) where: Base-Base interactions energy: -448.733 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.010 local terms energy: -164.848215 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -51.125 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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -604.044988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.044988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.291111 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.001 local terms energy: -172.186287 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -594.996298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.233385 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.239 local terms energy: -161.819627 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.248 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: 175 Temperature: 1.050000 Total energy: -588.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923274 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.041 local terms energy: -158.347074 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -581.996608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.996608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232143 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.042 local terms energy: -147.992848 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.290 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -579.343922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.441600 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.042 local terms energy: -147.769987 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -577.008500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.152519 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.006 local terms energy: -151.475584 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -557.123677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.123677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567940 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.001 local terms energy: -142.750802 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -562.865893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.865893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.045007 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.009 local terms energy: -139.715859 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -49.365 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -540.835498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.835498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132175 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.016 local terms energy: -130.269225 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -605.583217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.583217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.787139 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.161 local terms energy: -162.907071 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -606.084762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.084762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426180 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.001 local terms energy: -167.889296 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -52.053 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: 176 Temperature: 1.000000 Total energy: -598.782469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.403690 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.002 local terms energy: -159.465347 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -594.376668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710870 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.028 local terms energy: -157.009996 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -582.146505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893374 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.001 local terms energy: -150.659298 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -570.777225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186930 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.059 local terms energy: -143.120344 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -49.720 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: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -562.019802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152545 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.001 local terms energy: -147.168834 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.186 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -570.964926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351087 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.009 local terms energy: -149.724250 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.093 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -556.304091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.304091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.583854 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.042 local terms energy: -141.594853 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -546.585003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.585003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.042090 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.002 local terms energy: -145.314223 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.723 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -610.961520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.961520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.149779 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.001 local terms energy: -171.538572 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -606.494329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575354 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.002 local terms energy: -170.830331 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -594.726737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746266 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.281 local terms energy: -157.422805 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.400 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: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -590.757033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893303 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.003 local terms energy: -163.920591 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.916 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -576.757566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.757566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275074 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.295 local terms energy: -152.990565 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -48.501 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: 177 Temperature: 1.150000 Total energy: -564.262105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583891 (E_RNA) where: Base-Base interactions energy: -427.108 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.002 local terms energy: -139.318751 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -555.971469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.971469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.307071 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.007 local terms energy: -142.185961 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -564.744379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.744379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.282868 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -161.111 Base-Backbone interact. energy: 0.757 local terms energy: -149.081661 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -564.638596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.638596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.907644 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -159.212 Base-Backbone interact. energy: 1.080 local terms energy: -142.619903 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -541.920057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.920057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107635 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -149.741 Base-Backbone interact. energy: 0.408 local terms energy: -139.539441 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -612.166302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.261610 (E_RNA) where: Base-Base interactions energy: -451.522 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.239 local terms energy: -160.500147 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -52.714 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -600.884027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.884027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.247617 (E_RNA) where: Base-Base interactions energy: -444.830 where: short stacking energy: -176.413 Base-Backbone interact. energy: -0.001 local terms energy: -156.416216 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -592.525010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620530 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.001 local terms energy: -156.313294 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.369 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -591.309295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750663 (E_RNA) where: Base-Base interactions energy: -428.572 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.166 local terms energy: -163.078451 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -590.049361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.049361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604713 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.006 local terms energy: -159.515926 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -52.216 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -583.992413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561233 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.005 local terms energy: -160.589623 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -47.192 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -566.578921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.578921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757881 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.009 local terms energy: -148.344258 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -47.154 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -555.175870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.175870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769196 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.055 local terms energy: -141.167219 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -548.425057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.425057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548928 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.002 local terms energy: -145.336747 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -562.864627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416315 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.084 local terms energy: -144.963244 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -609.434477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.434477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545256 (E_RNA) where: Base-Base interactions energy: -446.668 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.158 local terms energy: -162.718925 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -52.055 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -609.357730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.999736 (E_RNA) where: Base-Base interactions energy: -443.887 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.001 local terms energy: -166.111322 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -52.419 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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -598.567524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.035142 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.156 local terms energy: -166.787552 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -593.983352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205962 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.034 local terms energy: -161.080596 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -588.849607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.995529 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.002 local terms energy: -157.358374 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -564.523485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.523485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767987 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.005 local terms energy: -141.563221 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -574.714451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.714451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.959542 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.003 local terms energy: -149.658167 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.245 (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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -571.920004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.175119 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.178 local terms energy: -144.435289 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -554.584561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.584561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.957343 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.001 local terms energy: -148.077999 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -45.503 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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -551.601505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.601505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.971633 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.001 local terms energy: -139.252311 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -617.496678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.496678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.614738 (E_RNA) where: Base-Base interactions energy: -447.589 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.000 local terms energy: -170.025300 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -606.353717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.642599 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.122 local terms energy: -164.801979 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -591.597168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.597168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061196 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.001 local terms energy: -156.721119 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -588.450415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.450415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632269 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.041 local terms energy: -152.160392 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -589.339179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518821 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -164.472 Base-Backbone interact. energy: 1.995 local terms energy: -161.638776 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -567.036238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.462235 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.294 local terms energy: -148.250857 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.291 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -569.430224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.109659 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.002 local terms energy: -152.910817 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -571.691000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.691000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422167 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.001 local terms energy: -152.984424 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -566.059255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.059255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.164298 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.157 local terms energy: -145.920525 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -47.554 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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -537.437922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.437922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852717 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.009 local terms energy: -127.213264 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -45.212 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: 181 Temperature: 0.900000 Total energy: -613.661477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.661477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.836331 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.001 local terms energy: -168.900817 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -608.168744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509544 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.000 local terms energy: -167.199805 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.645 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -609.543687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.543687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643449 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.011 local terms energy: -172.526244 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -589.706324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790104 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.008 local terms energy: -155.034244 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.075 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: 181 Temperature: 1.100000 Total energy: -575.870456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.870456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.971948 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.003 local terms energy: -138.207471 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -45.815 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -569.062716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.062716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219158 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -164.387 Base-Backbone interact. energy: 0.591 local terms energy: -139.925993 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -46.413 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -577.707276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299805 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.415 local terms energy: -160.169634 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -558.048171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528749 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.305 local terms energy: -152.820186 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -562.880313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.880313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149327 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.218 local terms energy: -150.271901 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -545.995546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.995546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.564332 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.028 local terms energy: -144.987393 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -612.529262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.529262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.987236 (E_RNA) where: Base-Base interactions energy: -449.495 where: short stacking energy: -174.529 Base-Backbone interact. energy: -0.001 local terms energy: -163.491581 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -608.830892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.830892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180160 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.001 local terms energy: -165.230394 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -601.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100443 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.012 local terms energy: -168.826039 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -579.837522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.837522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030426 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.045 local terms energy: -157.313660 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.203 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: 182 Temperature: 1.100000 Total energy: -592.237255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.237255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566789 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.001 local terms energy: -152.762504 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -48.471 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -566.444442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.444442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.580560 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.211 local terms energy: -145.398611 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.581 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -561.266754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.266754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672929 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.001 local terms energy: -149.977931 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -48.218 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: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -573.065995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.065995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348146 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.014 local terms energy: -146.181088 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.667 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: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -531.195642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.399047 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.002 local terms energy: -118.347457 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -550.895631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.895631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.544999 (E_RNA) where: Base-Base interactions energy: -403.636 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.173 local terms energy: -147.736108 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -46.000 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: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -611.249884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.249884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.325199 (E_RNA) where: Base-Base interactions energy: -448.432 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.025 local terms energy: -162.868220 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.681433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.681433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.802116 (E_RNA) where: Base-Base interactions energy: -442.438 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.362412 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.162 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -600.544298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.544298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655116 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.005 local terms energy: -161.298444 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -594.881745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.881745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360812 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.014 local terms energy: -166.743197 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -575.188313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.188313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543586 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.015 local terms energy: -153.291487 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -577.942115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005454 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.002 local terms energy: -150.345866 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -47.722 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -559.278413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.278413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748662 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.001 local terms energy: -144.498692 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -46.029 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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -560.458309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.458309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.957436 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.006 local terms energy: -154.205620 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -551.551874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631027 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.001 local terms energy: -136.747346 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -556.549920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.549920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704855 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.002 local terms energy: -139.816690 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.828 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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -609.179850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.377172 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.001 local terms energy: -165.413215 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.087 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: 184 Temperature: 0.950000 Total energy: -600.495587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.495587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.686545 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.000 local terms energy: -162.059977 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -597.845403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.845403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.147845 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.002 local terms energy: -163.358798 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -593.753441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.753441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.957551 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.001 local terms energy: -163.193925 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -579.826784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.311526 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.001 local terms energy: -162.874372 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.582 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: 184 Temperature: 1.150000 Total energy: -564.784364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.784364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.131899 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.347 local terms energy: -147.247779 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -573.325170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.325170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646806 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.168 local terms energy: -148.693132 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -563.812913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.812913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268500 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.354 local terms energy: -151.365616 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.941 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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -549.993740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.993740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289500 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.001 local terms energy: -134.590895 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -9.906 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -47.425 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -551.759211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.346454 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.575 local terms energy: -139.595290 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -613.348603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.348603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.750154 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.001 local terms energy: -169.758681 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.869 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: 185 Temperature: 0.950000 Total energy: -608.488443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.564856 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.577 local terms energy: -162.792712 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -590.515003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690840 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.001 local terms energy: -149.382830 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.698 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: 185 Temperature: 1.050000 Total energy: -585.758121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.758121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965221 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.004 local terms energy: -151.717378 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -581.585818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782199 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.001 local terms energy: -147.560439 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -592.116126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320432 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.528 local terms energy: -155.664326 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -50.693 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -563.729613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.321040 (E_RNA) where: Base-Base interactions energy: -409.587 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.033 local terms energy: -154.701247 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.321 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: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -560.896867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417653 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.042 local terms energy: -146.125857 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -552.814370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.814370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.214619 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -149.923 Base-Backbone interact. energy: -0.150 local terms energy: -145.996896 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -45.762 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: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -559.519156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.519156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157856 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.001 local terms energy: -149.029930 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -603.753367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.753367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982190 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.239 local terms energy: -170.614267 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -603.203983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218946 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.008 local terms energy: -165.767875 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -593.086299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.217769 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -165.487 Base-Backbone interact. energy: 1.494 local terms energy: -161.667178 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.905 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -590.690221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.721453 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.002 local terms energy: -157.404251 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -580.788227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.788227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993076 (E_RNA) where: Base-Base interactions energy: -428.236 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.006 local terms energy: -154.045427 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -588.756294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.756294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499519 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -172.940 Base-Backbone interact. energy: -0.001 local terms energy: -157.622682 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -51.568 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: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -561.687692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.687692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.379861 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.041 local terms energy: -148.747236 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -563.072789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423204 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.001 local terms energy: -140.878500 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -561.084136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.084136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177935 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.001 local terms energy: -141.446836 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.838 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -563.585172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.585172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753746 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.122 local terms energy: -153.082956 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -610.784980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.784980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.952097 (E_RNA) where: Base-Base interactions energy: -448.351 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.002 local terms energy: -162.599242 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -619.069835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.069835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.203363 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.001 local terms energy: -176.827717 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -53.016 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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -588.786280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.117774 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.001 local terms energy: -157.190421 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -583.321687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.321687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574062 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.045 local terms energy: -152.342161 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -588.533368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.533368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606564 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.239 local terms energy: -152.882965 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -569.925869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.925869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148283 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.187 local terms energy: -143.448750 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.232 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -572.904784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162665 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.004 local terms energy: -151.847608 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -560.779540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.779540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171144 (E_RNA) where: Base-Base interactions energy: -417.943 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.024 local terms energy: -143.289830 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -552.262539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.684381 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.413 local terms energy: -142.565899 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -546.733347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.733347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125562 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.001 local terms energy: -144.679665 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -47.039 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -608.186915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.351816 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.002 local terms energy: -167.973986 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.961 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: 188 Temperature: 0.950000 Total energy: -590.822869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.822869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.970305 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.483 local terms energy: -158.564345 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.018674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.018674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.524441 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.000 local terms energy: -165.955228 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -593.513797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.513797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634680 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.020 local terms energy: -163.273512 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.226 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: 188 Temperature: 1.100000 Total energy: -590.824158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.824158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056583 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.002 local terms energy: -164.929411 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -52.483 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: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -579.556499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.556499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930492 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.105 local terms energy: -147.947387 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -50.339 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -584.173220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522788 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.310 local terms energy: -157.919781 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -50.283 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -556.848851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.848851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.495705 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -161.248 Base-Backbone interact. energy: 1.338 local terms energy: -140.399057 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -552.960859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.259983 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.009 local terms energy: -146.735676 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -541.509994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.509994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.721439 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.004 local terms energy: -132.902412 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -613.793404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.793404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.074031 (E_RNA) where: Base-Base interactions energy: -449.282 where: short stacking energy: -175.356 Base-Backbone interact. energy: -0.001 local terms energy: -164.791346 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.349 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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -599.274814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.274814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485820 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.021 local terms energy: -159.536807 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -585.614626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.614626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977325 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.008 local terms energy: -155.894440 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.365 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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -594.956335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.956335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378633 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.004 local terms energy: -157.020582 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -575.019965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.019965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314769 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.241 local terms energy: -151.253716 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -576.926018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.926018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409510 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.122 local terms energy: -146.880976 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.318 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: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -568.968688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.968688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.269261 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.002 local terms energy: -150.669415 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -48.537 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -559.092917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353967 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.002 local terms energy: -141.179566 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -562.038604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.084242 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.002 local terms energy: -142.016138 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -49.857 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: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -543.124994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.124994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.518487 (E_RNA) where: Base-Base interactions energy: -403.127 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.009 local terms energy: -140.382035 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -611.086232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.086232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227981 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.246 local terms energy: -169.147307 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -49.049 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: 190 Temperature: 0.950000 Total energy: -608.352094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.688650 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.587 local terms energy: -166.722954 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -52.775 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -592.814486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.814486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198254 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.004 local terms energy: -160.474301 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -585.932280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.106605 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.125 local terms energy: -152.241671 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -46.044 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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -578.027550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.027550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257179 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.053 local terms energy: -151.616897 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -586.142051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.321509 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.001 local terms energy: -154.194946 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -569.799594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.884557 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.001 local terms energy: -153.045123 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -46.454 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: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -565.703010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.703010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910519 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.000 local terms energy: -148.352422 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.359 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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -546.126903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.482978 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.204 local terms energy: -144.551220 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -47.428 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: 190 Temperature: 1.350000 Total energy: -560.085100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.085100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500028 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.124 local terms energy: -151.225950 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.284 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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -614.307155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.307155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.400749 (E_RNA) where: Base-Base interactions energy: -453.478 where: short stacking energy: -178.371 Base-Backbone interact. energy: -0.022 local terms energy: -160.900324 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -605.792178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.792178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933288 (E_RNA) where: Base-Base interactions energy: -447.928 where: short stacking energy: -174.767 Base-Backbone interact. energy: -0.001 local terms energy: -158.128315 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -599.603086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.603086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.760273 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.001 local terms energy: -160.886596 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -588.621576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.621576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.041685 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -162.954 Base-Backbone interact. energy: 1.118 local terms energy: -161.296277 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.690 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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -585.652342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.652342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796108 (E_RNA) where: Base-Base interactions energy: -430.137 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.001 local terms energy: -155.657832 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -571.856449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.945471 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.003 local terms energy: -145.272135 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.482 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -582.818358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965947 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.001 local terms energy: -156.061330 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -564.940980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.940980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279779 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -162.220 Base-Backbone interact. energy: 0.725 local terms energy: -144.222989 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -547.987600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.103821 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.031 local terms energy: -137.718620 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -550.213298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.394285 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.005 local terms energy: -140.208667 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.053 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: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -608.310399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.310399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.427050 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.156 local terms energy: -163.452884 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -49.919 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: 192 Temperature: 0.950000 Total energy: -609.980335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.980335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283281 (E_RNA) where: Base-Base interactions energy: -441.784 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.001 local terms energy: -169.603025 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -606.647361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.647361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200963 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.005 local terms energy: -163.368759 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.851 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -580.529097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.529097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.385752 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.487 local terms energy: -151.715976 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -589.357126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.527825 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.000 local terms energy: -164.869213 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -581.991347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576860 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.002 local terms energy: -164.080920 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -578.312914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.312914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706750 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.004 local terms energy: -144.824062 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -566.822099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422711 (E_RNA) where: Base-Base interactions energy: -425.623 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.003 local terms energy: -141.796069 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -565.150708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.150708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481248 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.294 local terms energy: -152.002972 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.451 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: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -554.619597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.619597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.185855 (E_RNA) where: Base-Base interactions energy: -410.469 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.004 local terms energy: -144.712455 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -607.902276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.902276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.081947 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.001 local terms energy: -171.121122 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -598.833433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.833433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958931 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -173.390 Base-Backbone interact. energy: -0.000 local terms energy: -162.004584 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -594.212891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383642 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.041 local terms energy: -155.933784 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -588.610756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.810485 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.123 local terms energy: -154.996085 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -582.278457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.278457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.421673 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.004 local terms energy: -146.066935 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -588.054124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.054124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133996 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.002 local terms energy: -158.648385 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -573.068872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625111 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.042 local terms energy: -154.769856 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.403 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: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -574.807150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.807150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015872 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.599 local terms energy: -148.282108 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -562.715018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.715018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507018 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.007 local terms energy: -139.895108 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.409 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: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -541.222470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.590890 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.001 local terms energy: -132.330292 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -611.244240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.244240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414714 (E_RNA) where: Base-Base interactions energy: -438.051 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.013 local terms energy: -173.350973 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -607.186953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.186953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595003 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.001 local terms energy: -168.422882 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -594.533273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.533273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690367 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.003 local terms energy: -157.833191 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -596.220434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.220434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431314 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.001 local terms energy: -162.025320 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -49.402 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: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -601.435196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.435196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639478 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.004 local terms energy: -163.586720 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -583.207679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.207679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.348387 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.009 local terms energy: -154.699781 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -573.711958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.711958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.861681 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.001 local terms energy: -143.687355 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -45.841 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -578.050687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711744 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.174 local terms energy: -152.397996 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -551.011861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.011861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.244592 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.002 local terms energy: -136.502666 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -547.451539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.451539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.165792 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.289 local terms energy: -148.149522 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -611.801804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.801804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.028604 (E_RNA) where: Base-Base interactions energy: -447.790 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.002 local terms energy: -164.237293 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.155 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -608.495762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.495762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.665899 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.001 local terms energy: -164.394515 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -597.744158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.744158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766926 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.030 local terms energy: -164.912295 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -596.632168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.844665 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.000 local terms energy: -157.095760 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -593.447812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.932355 (E_RNA) where: Base-Base interactions energy: -428.960 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.000 local terms energy: -164.971660 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -572.787576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.955157 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.026 local terms energy: -161.398951 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.593 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: 195 Temperature: 1.200000 Total energy: -574.621457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.621457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.914534 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.001 local terms energy: -149.020641 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -576.343414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.197121 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.001 local terms energy: -158.032224 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -545.460748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.704508 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.001 local terms energy: -131.039385 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -542.332358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.332358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.755071 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.002 local terms energy: -131.873909 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -608.631670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.631670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.105494 (E_RNA) where: Base-Base interactions energy: -443.635 where: short stacking energy: -174.925 Base-Backbone interact. energy: -0.000 local terms energy: -165.470601 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -604.079133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.079133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290745 (E_RNA) where: Base-Base interactions energy: -444.015 where: short stacking energy: -173.571 Base-Backbone interact. energy: -0.003 local terms energy: -160.330478 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -602.250237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.250237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.456462 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.003 local terms energy: -165.568457 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -50.680 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -585.070476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.272357 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.141 local terms energy: -155.443905 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -581.541490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725362 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.240 local terms energy: -161.486914 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -581.763127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.763127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.934631 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.001 local terms energy: -165.730965 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -559.671507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.671507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.262959 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.003 local terms energy: -151.891398 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -561.654886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.654886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149599 (E_RNA) where: Base-Base interactions energy: -413.298 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.003 local terms energy: -148.849020 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -552.954213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.954213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.587946 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.005 local terms energy: -138.463856 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.742 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -541.843289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.843289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169565 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.023 local terms energy: -141.059711 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -612.077722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.077722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.155931 (E_RNA) where: Base-Base interactions energy: -444.641 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.001 local terms energy: -167.513909 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -608.677994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.677994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.973747 (E_RNA) where: Base-Base interactions energy: -442.729 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.001 local terms energy: -166.244028 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.032 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -591.505993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.505993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761473 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.239 local terms energy: -155.669901 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -589.923484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288660 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.001 local terms energy: -154.542075 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -581.802419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183054 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.002 local terms energy: -150.234889 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -52.283 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -586.956974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.956974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239832 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.002 local terms energy: -154.328963 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -578.396174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.821525 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.001 local terms energy: -155.155515 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.042 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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -568.248401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.791064 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.002 local terms energy: -145.418167 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -559.376309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.376309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.053346 (E_RNA) where: Base-Base interactions energy: -406.379 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.003 local terms energy: -153.670995 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -532.306331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.306331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.339932 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.859 local terms energy: -136.250270 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -613.112280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.112280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.264864 (E_RNA) where: Base-Base interactions energy: -441.682 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.212 local terms energy: -171.370938 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -604.799819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.021796 (E_RNA) where: Base-Base interactions energy: -446.912 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.001 local terms energy: -158.109013 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -591.459107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574596 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.003 local terms energy: -154.107063 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -47.525 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -593.601233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143233 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.123 local terms energy: -168.418863 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.750 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: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -592.177002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.289640 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.006 local terms energy: -150.935475 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -565.977598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.376586 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.002 local terms energy: -145.648711 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.399 (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: 198 Temperature: 1.200000 Total energy: -556.851116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.851116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031224 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.055 local terms energy: -147.240827 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -49.891 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: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -568.013314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420972 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.001 local terms energy: -155.414694 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -539.979259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.979259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.775897 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.116 local terms energy: -132.116888 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -554.397835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.654294 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.042 local terms energy: -134.963734 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -48.583 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: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -607.351842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.512655 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.245 local terms energy: -162.293127 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.916 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -607.889030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.889030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093259 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.041 local terms energy: -165.575948 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -51.397 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -604.195570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.204131 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -175.410 Base-Backbone interact. energy: -0.001 local terms energy: -160.003981 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -596.949990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.061958 (E_RNA) where: Base-Base interactions energy: -447.885 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.280 local terms energy: -148.897018 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -588.534421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.603130 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.001 local terms energy: -158.171600 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -582.663168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963966 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.240 local terms energy: -158.222219 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.967 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -571.789010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.931641 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.002 local terms energy: -153.251761 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -568.811008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097513 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.001 local terms energy: -149.551158 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -542.135595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.135595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.559521 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -156.525 Base-Backbone interact. energy: 1.711 local terms energy: -141.369339 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -561.202883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441156 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -156.059 Base-Backbone interact. energy: 0.684 local terms energy: -147.595049 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.771692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.771692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.913858 (E_RNA) where: Base-Base interactions energy: -454.155 where: short stacking energy: -176.631 Base-Backbone interact. energy: -0.002 local terms energy: -156.757356 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -52.035 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: 200 Temperature: 0.950000 Total energy: -604.211783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.211783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.559796 (E_RNA) where: Base-Base interactions energy: -445.388 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.003 local terms energy: -159.778710 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -598.837631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943043 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.004 local terms energy: -155.879512 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -593.249552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.620769 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.000 local terms energy: -160.114590 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.748 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: 200 Temperature: 1.100000 Total energy: -582.378906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.378906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967085 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.005 local terms energy: -151.118682 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -48.730 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -560.993398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.993398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.391520 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.043 local terms energy: -142.106822 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -570.313632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.426906 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.011 local terms energy: -151.081920 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -50.647 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: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -559.304509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.304509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604168 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.005 local terms energy: -131.418988 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -46.534 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -559.711590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.711590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948571 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.002 local terms energy: -141.669978 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -51.243 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -543.224804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.444725 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -151.101 Base-Backbone interact. energy: 0.310 local terms energy: -138.820664 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -47.663 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: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -613.758652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.758652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.910401 (E_RNA) where: Base-Base interactions energy: -448.306 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.122 local terms energy: -165.481608 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -52.475 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: 201 Temperature: 0.950000 Total energy: -608.259549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.259549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.532511 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.001 local terms energy: -165.324002 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.312 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: 201 Temperature: 1.000000 Total energy: -598.850899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.850899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202908 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.005 local terms energy: -158.459442 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -596.208578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.208578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236507 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.000 local terms energy: -161.119740 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.036 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -586.981281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253349 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.002 local terms energy: -156.686302 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -575.956962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.956962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332860 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.289 local terms energy: -151.920591 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -562.443680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062258 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.006 local terms energy: -141.048055 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -569.635993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.635993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.047523 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.003 local terms energy: -147.768105 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -563.594719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.594719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012084 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.001 local terms energy: -147.427561 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -544.032343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.032343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.225521 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.165 local terms energy: -140.645944 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -50.110 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: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -611.207147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.207147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.460384 (E_RNA) where: Base-Base interactions energy: -438.554 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.002 local terms energy: -172.904661 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -612.469636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.469636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.577136 (E_RNA) where: Base-Base interactions energy: -443.959 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.002 local terms energy: -168.615814 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -52.119 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -599.325314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.548254 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.002 local terms energy: -157.073996 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -592.614057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.922096 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.001 local terms energy: -157.816213 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -579.462802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.462802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.853564 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.001 local terms energy: -152.861528 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -581.702597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.702597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.941428 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.001 local terms energy: -154.968842 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -562.003532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.337048 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.004 local terms energy: -148.697660 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -564.992960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.992960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387080 (E_RNA) where: Base-Base interactions energy: -421.178 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.003 local terms energy: -144.205930 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -546.943616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.943616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.195664 (E_RNA) where: Base-Base interactions energy: -405.108 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.304 local terms energy: -141.783705 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -49.482 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: 202 Temperature: 1.350000 Total energy: -543.959350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.959350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.369532 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.001 local terms energy: -144.104936 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -46.117 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: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -613.389517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.389517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.699451 (E_RNA) where: Base-Base interactions energy: -446.115 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.001 local terms energy: -167.583955 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -599.574651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.574651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.697407 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.001 local terms energy: -162.339733 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.713 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -604.488006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.488006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.651375 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.001 local terms energy: -164.876480 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.812 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: 203 Temperature: 1.050000 Total energy: -585.667102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.667102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.961225 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.010 local terms energy: -149.635230 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -581.321368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.683483 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.239 local terms energy: -155.957102 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.939 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: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -575.241194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.241194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728924 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.002 local terms energy: -150.168670 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -572.130560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.130560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427528 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.002 local terms energy: -151.076989 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -559.720937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.720937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.924579 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -161.381 Base-Backbone interact. energy: 0.125 local terms energy: -142.014978 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -566.030894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.536881 (E_RNA) where: Base-Base interactions energy: -408.686 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.004 local terms energy: -157.847207 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -552.528665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.528665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689404 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.424 local terms energy: -138.356223 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.508 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -605.321691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.321691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.430522 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.002 local terms energy: -168.253383 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.789 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: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -612.689964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.689964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.824046 (E_RNA) where: Base-Base interactions energy: -445.286 where: short stacking energy: -177.440 Base-Backbone interact. energy: -0.046 local terms energy: -167.492476 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -598.627879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692877 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.007 local terms energy: -159.397404 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -600.531167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.625524 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.242 local terms energy: -166.111772 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -51.253 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: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -588.955467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396229 (E_RNA) where: Base-Base interactions energy: -422.265 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.003 local terms energy: -167.128568 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -574.931041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.513810 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.004 local terms energy: -158.873386 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -558.058891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419441 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -160.608 Base-Backbone interact. energy: 1.957 local terms energy: -139.267644 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -564.038800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.038800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434864 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.521 local terms energy: -147.850717 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -552.122181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.122181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.679754 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.075 local terms energy: -134.535651 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -561.704808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.704808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.915532 (E_RNA) where: Base-Base interactions energy: -413.451 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.002 local terms energy: -148.462655 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -605.187713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.469524 (E_RNA) where: Base-Base interactions energy: -439.791 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.002 local terms energy: -165.676385 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -607.291872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.291872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410670 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.006 local terms energy: -167.808992 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.781 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -597.514995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.514995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.286294 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.003 local terms energy: -162.370182 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -589.862088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076581 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.001 local terms energy: -162.549633 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -589.251345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.816350 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.002 local terms energy: -151.927816 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -574.363736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.363736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550720 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -166.993 Base-Backbone interact. energy: 0.929 local terms energy: -139.839173 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -579.818796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041252 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.240 local terms energy: -148.424039 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -565.144635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.144635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.604506 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.239 local terms energy: -148.270221 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -551.526263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.526263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972155 (E_RNA) where: Base-Base interactions energy: -417.787 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.005 local terms energy: -134.179876 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -562.229566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561828 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.001 local terms energy: -145.787565 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.093 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: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -609.657814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.657814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.780768 (E_RNA) where: Base-Base interactions energy: -442.701 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.159 local terms energy: -166.920833 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -51.019 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -600.771021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.771021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.963465 (E_RNA) where: Base-Base interactions energy: -443.171 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.246 local terms energy: -157.545607 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -51.042 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -595.711381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.711381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.926795 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -167.050 Base-Backbone interact. energy: 0.528 local terms energy: -161.446996 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.959 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -587.567491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.567491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635110 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.001 local terms energy: -145.343332 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.289 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -583.732143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.034169 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.079 local terms energy: -146.667107 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.350 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -570.424193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.424193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659651 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.055 local terms energy: -152.499433 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.775 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: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -576.373059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.373059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.576744 (E_RNA) where: Base-Base interactions energy: -429.034 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.001 local terms energy: -147.541338 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -560.771205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.448063 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.041 local terms energy: -154.462000 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -553.769875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.769875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.959728 (E_RNA) where: Base-Base interactions energy: -418.410 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.002 local terms energy: -135.547770 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.345 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: 206 Temperature: 1.350000 Total energy: -538.025394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.025394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.073468 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.009 local terms energy: -138.331717 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -610.729705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.729705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.851438 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.123 local terms energy: -165.936190 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.818 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -602.055960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.055960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.395906 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.001 local terms energy: -169.154215 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -607.137079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.137079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.298262 (E_RNA) where: Base-Base interactions energy: -446.911 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.000 local terms energy: -160.386924 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -48.196 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -588.073082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.073082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.362407 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.020 local terms energy: -159.226127 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.455 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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -577.701417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.701417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.196129 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.157 local terms energy: -164.362508 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -564.869803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.015961 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.001 local terms energy: -147.331346 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -573.673796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839431 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.069 local terms energy: -148.948767 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -48.550 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: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -566.598855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941303 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.000 local terms energy: -146.705645 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -558.697737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.697737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126936 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.001 local terms energy: -149.603722 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -552.705958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.705958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248578 (E_RNA) where: Base-Base interactions energy: -409.253 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.445 local terms energy: -143.550742 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -46.440 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -606.345761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.345761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.618319 (E_RNA) where: Base-Base interactions energy: -449.233 where: short stacking energy: -174.870 Base-Backbone interact. energy: -0.004 local terms energy: -157.381428 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.991556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.363522 (E_RNA) where: Base-Base interactions energy: -447.912 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.006 local terms energy: -154.445243 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -608.546307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.546307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.729892 (E_RNA) where: Base-Base interactions energy: -440.165 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.001 local terms energy: -168.564380 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -52.872 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -583.721426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.721426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011637 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -153.445428 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -582.366562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.366562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543701 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -163.551 Base-Backbone interact. energy: 2.556 local terms energy: -152.626088 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -587.372440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484504 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.041 local terms energy: -152.522393 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -561.384246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.384246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052531 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.007 local terms energy: -148.650236 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -563.782385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195620 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.008 local terms energy: -143.537361 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -555.375816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.375816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839791 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.125 local terms energy: -150.478027 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -541.894442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.894442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462522 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.160 local terms energy: -131.897792 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -609.359372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.359372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.423945 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.001 local terms energy: -172.678710 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -606.228859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.611575 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -177.262 Base-Backbone interact. energy: -0.001 local terms energy: -162.970594 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -604.830461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.830461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031807 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.002 local terms energy: -165.681027 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.609 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: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -587.923750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.223574 (E_RNA) where: Base-Base interactions energy: -439.828 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.007 local terms energy: -151.721419 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -584.658363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.658363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992983 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.165 local terms energy: -153.469018 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -571.996924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222364 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.663 local terms energy: -150.460319 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -569.617542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.617542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148096 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.003 local terms energy: -149.248726 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -547.817301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.817301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039456 (E_RNA) where: Base-Base interactions energy: -421.708 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.002 local terms energy: -126.329071 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -49.445 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: 209 Temperature: 1.300000 Total energy: -555.631726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.631726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931397 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.222 local terms energy: -142.187670 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -561.190968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.190968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759960 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.170 local terms energy: -157.074993 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -622.379525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.379525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.463956 (E_RNA) where: Base-Base interactions energy: -444.278 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.174 local terms energy: -178.012429 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -611.572083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.572083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.727961 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.000 local terms energy: -175.855883 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -593.091774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.091774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248534 (E_RNA) where: Base-Base interactions energy: -447.232 where: short stacking energy: -175.820 Base-Backbone interact. energy: -0.004 local terms energy: -146.853348 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -593.314901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.972400 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.001 local terms energy: -160.535110 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.401 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -570.263665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.263665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467949 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.005 local terms energy: -149.300764 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -572.315191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786707 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.291 local terms energy: -146.059788 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.932 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -572.011240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.650121 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.012 local terms energy: -138.559205 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.343 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -565.694599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.887514 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.043 local terms energy: -150.757024 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -551.361619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.361619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.772886 (E_RNA) where: Base-Base interactions energy: -407.198 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.001 local terms energy: -144.573269 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -566.759426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.759426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119979 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.043 local terms energy: -148.942749 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -611.258657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.258657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.407347 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.030 local terms energy: -165.234671 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -600.127191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.127191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217134 (E_RNA) where: Base-Base interactions energy: -442.854 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.000 local terms energy: -157.467868 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -591.713971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928715 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.004 local terms energy: -159.664563 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -573.813470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851754 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.001 local terms energy: -150.198634 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.350 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: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -592.471007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.471007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.550469 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.000 local terms energy: -155.972186 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -45.704 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -581.420554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776970 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.004 local terms energy: -158.580082 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -559.005540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.005540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.891105 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.005 local terms energy: -143.438540 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -572.619979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.619979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111061 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.002 local terms energy: -155.441118 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -51.768 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -553.233428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.782374 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.042 local terms energy: -141.503450 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -549.145568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.145568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.502929 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.239 local terms energy: -134.657801 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -609.439333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.539131 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.000 local terms energy: -165.190863 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.962 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -595.780609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174741 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.001 local terms energy: -158.062098 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -584.819664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.819664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027935 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.002 local terms energy: -159.448527 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -581.609412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.214841 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.044 local terms energy: -150.235319 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -593.449873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.449873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.723341 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.003 local terms energy: -155.142695 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -568.913461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.992040 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.003 local terms energy: -150.513563 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -573.225243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.845861 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.213 local terms energy: -149.256804 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -565.337217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.553787 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.004 local terms energy: -141.876827 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -548.468424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.983538 (E_RNA) where: Base-Base interactions energy: -399.086 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.001 local terms energy: -149.896286 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -551.736510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.736510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.099192 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.122 local terms energy: -137.946102 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -603.060045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504653 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.000 local terms energy: -168.487121 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -592.495385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.495385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.927305 (E_RNA) where: Base-Base interactions energy: -434.591 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.001 local terms energy: -158.425111 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -596.356478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.356478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632326 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.089 local terms energy: -159.469656 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.553 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -593.831331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.831331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344422 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -168.051 Base-Backbone interact. energy: 1.500 local terms energy: -167.059051 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -580.431033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.431033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.863953 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.239 local terms energy: -156.235707 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -51.248 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: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -580.131143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.463037 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.015 local terms energy: -148.327339 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -576.490813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.490813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908232 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.006 local terms energy: -149.064797 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -562.369926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.369926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638069 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.437 local terms energy: -146.383002 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -563.737663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190217 (E_RNA) where: Base-Base interactions energy: -419.309 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.003 local terms energy: -144.878731 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -553.526094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.526094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728493 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.001 local terms energy: -135.930426 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.001 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -601.511857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757827 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.000 local terms energy: -165.336338 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -601.868402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.868402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.116768 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.004 local terms energy: -163.361436 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.400 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -595.155555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.155555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368918 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.005 local terms energy: -154.374944 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -593.988596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.222639 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.001 local terms energy: -157.006655 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -588.988361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.988361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292016 (E_RNA) where: Base-Base interactions energy: -438.516 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.001 local terms energy: -150.774584 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -50.542 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -570.511548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915166 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.011 local terms energy: -151.465305 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.142 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -554.324734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163224 (E_RNA) where: Base-Base interactions energy: -408.942 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.003 local terms energy: -146.218936 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -563.367533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.367533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.690840 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.013 local terms energy: -139.434821 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -544.703152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.703152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046463 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.015 local terms energy: -139.842987 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -550.176277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.176277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739298 (E_RNA) where: Base-Base interactions energy: -398.127 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.001 local terms energy: -152.611451 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.188 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: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -604.701547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.701547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.734581 (E_RNA) where: Base-Base interactions energy: -447.022 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.239 local terms energy: -157.473543 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -593.983141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183876 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.005 local terms energy: -151.649281 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -605.381185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.381185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.634098 (E_RNA) where: Base-Base interactions energy: -444.108 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.003 local terms energy: -161.916577 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -597.238592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.238592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537705 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.007 local terms energy: -162.839029 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -585.564184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.615533 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.003 local terms energy: -152.543768 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -577.338838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560557 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.002 local terms energy: -150.022705 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -47.893 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -561.036108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.036108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.429016 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.009 local terms energy: -134.197309 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -552.988420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.988420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.346188 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -159.315 Base-Backbone interact. energy: 0.254 local terms energy: -138.545376 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -558.892643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529935 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.000 local terms energy: -154.308810 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.872 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -553.805483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.805483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.271065 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.002 local terms energy: -139.497151 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.918 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -613.506867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.506867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.685703 (E_RNA) where: Base-Base interactions energy: -453.271 where: short stacking energy: -178.032 Base-Backbone interact. energy: -0.001 local terms energy: -160.414033 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -595.932691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.449700 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.001 local terms energy: -155.238350 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.517 (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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -595.842733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.892481 (E_RNA) where: Base-Base interactions energy: -445.177 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.002 local terms energy: -151.366394 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -595.881168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023192 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.001 local terms energy: -159.717249 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -589.026301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.026301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855986 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.003 local terms energy: -153.548528 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -583.215049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.215049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843049 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.002 local terms energy: -150.648914 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -566.720467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934987 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.004 local terms energy: -143.342867 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -47.320 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -557.776162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.292519 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.046 local terms energy: -139.653478 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -49.391 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -554.124930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.124930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014238 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.165 local terms energy: -141.763195 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -527.350406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.350406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.002454 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.008 local terms energy: -141.559198 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -606.109305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.109305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295038 (E_RNA) where: Base-Base interactions energy: -446.458 where: short stacking energy: -175.854 Base-Backbone interact. energy: -0.003 local terms energy: -159.833078 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -603.044569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.098117 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.004 local terms energy: -161.184743 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -585.650780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.650780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834143 (E_RNA) where: Base-Base interactions energy: -438.890 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.042 local terms energy: -146.901903 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -595.010167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.501694 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.000 local terms energy: -166.042418 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -597.056129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.056129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593113 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -177.660 Base-Backbone interact. energy: -0.041 local terms energy: -153.315052 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -566.066387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.066387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251248 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.005 local terms energy: -139.964619 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -571.082041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427564 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.002 local terms energy: -145.719322 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -563.078567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.078567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.554642 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.011 local terms energy: -147.134810 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -548.636570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.636570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334504 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.001 local terms energy: -137.181900 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.548 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: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -530.917793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.917793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480064 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -152.840 Base-Backbone interact. energy: 0.638 local terms energy: -128.716993 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -603.244289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.436900 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.051 local terms energy: -164.717864 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -601.032244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.174099 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.042 local terms energy: -164.929781 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -47.897 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -601.519293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850040 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.001 local terms energy: -168.521734 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -584.488802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.488802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.718965 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.011 local terms energy: -154.865158 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -586.357745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628707 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.281 local terms energy: -152.564249 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -584.013835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104843 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.013 local terms energy: -153.107919 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -50.259 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -573.189189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.189189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.870222 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.158 local terms energy: -145.034750 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -568.783140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945708 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.041 local terms energy: -145.958520 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -46.520 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -553.489317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.489317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.698236 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.535 local terms energy: -138.563988 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -47.791 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: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -533.700004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.700004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.286090 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.082 local terms energy: -134.080351 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -46.983 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: 219 Temperature: 0.900000 Total energy: -599.483934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.483934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.769111 (E_RNA) where: Base-Base interactions energy: -434.223 where: short stacking energy: -170.216 Base-Backbone interact. energy: 0.072 local terms energy: -166.201075 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -611.877998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.877998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.182901 (E_RNA) where: Base-Base interactions energy: -449.823 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.004 local terms energy: -162.356313 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.348 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -601.244935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.361101 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.042 local terms energy: -168.262842 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -594.773917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.773917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955615 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.577 local terms energy: -167.415129 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -590.821678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447062 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.002 local terms energy: -162.351923 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -573.105088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341231 (E_RNA) where: Base-Base interactions energy: -424.613 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.004 local terms energy: -148.723956 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -573.268142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625563 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.001 local terms energy: -155.249273 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -50.487 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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -540.938060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.938060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.183965 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.004 local terms energy: -123.857462 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -44.787 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: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -548.109087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.468275 (E_RNA) where: Base-Base interactions energy: -413.214 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.071 local terms energy: -135.182814 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -537.098935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.098935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276915 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.002 local terms energy: -122.872629 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -46.293 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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -620.123575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.123575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.495545 (E_RNA) where: Base-Base interactions energy: -452.624 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.001 local terms energy: -167.870424 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -591.133003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329544 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.046 local terms energy: -163.791048 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -595.953732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.953732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398638 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.000 local terms energy: -162.905130 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.162 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -603.656873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.808080 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.000 local terms energy: -167.725187 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -587.667090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.667090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.847056 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.157 local terms energy: -153.724224 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -568.182518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.182518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.383613 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.003 local terms energy: -145.320820 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -569.731127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.155974 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.001 local terms energy: -147.788349 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -49.534 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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -543.893181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.893181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.623072 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -142.141 Base-Backbone interact. energy: -0.413 local terms energy: -147.020053 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -44.759 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: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -540.243943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.243943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.557106 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.001 local terms energy: -140.653810 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.235 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -525.519908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.824818 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -142.085 Base-Backbone interact. energy: -0.003 local terms energy: -133.404282 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -610.357433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.357433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.486300 (E_RNA) where: Base-Base interactions energy: -449.569 where: short stacking energy: -175.477 Base-Backbone interact. energy: -0.002 local terms energy: -160.914792 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -607.580746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619377 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.281 local terms energy: -166.264660 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.632 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -583.467870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.467870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973913 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.023 local terms energy: -154.282716 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -588.013976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.013976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158348 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.015 local terms energy: -155.663490 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -585.499050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659450 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.004 local terms energy: -152.907360 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -580.731653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991674 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.027 local terms energy: -157.785898 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -51.860 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: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -575.443787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.818799 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.001 local terms energy: -148.304657 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -553.774648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.774648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304597 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.004 local terms energy: -133.931727 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -48.222 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: 221 Temperature: 1.300000 Total energy: -548.476828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.476828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106562 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.636 local terms energy: -143.662377 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -530.005168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.236058 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.044 local terms energy: -139.151172 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -612.196858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.196858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.374111 (E_RNA) where: Base-Base interactions energy: -446.588 where: short stacking energy: -174.364 Base-Backbone interact. energy: -0.003 local terms energy: -165.783287 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.441 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -603.935945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.935945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.113039 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.060 local terms energy: -160.748007 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -604.152542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.152542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.287237 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.001 local terms energy: -163.490880 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -583.521602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840359 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.004 local terms energy: -148.878688 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -585.410960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.410960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892166 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.002 local terms energy: -164.500326 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.525 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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -583.910863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.910863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.272091 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.001 local terms energy: -153.893017 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.110 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -571.653918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.653918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.818999 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.001 local terms energy: -139.622877 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -566.094422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315287 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.002 local terms energy: -149.668175 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -557.479519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.479519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.887352 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.306 local terms energy: -138.018508 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -530.871386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.161663 (E_RNA) where: Base-Base interactions energy: -398.296 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.002 local terms energy: -132.862866 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -45.574 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -614.628657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.628657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.869761 (E_RNA) where: Base-Base interactions energy: -445.613 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.001 local terms energy: -169.256445 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -51.530 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -605.572679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.572679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.947536 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.001 local terms energy: -164.041976 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -594.548172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672532 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.001 local terms energy: -150.002848 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -592.173693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.173693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.358491 (E_RNA) where: Base-Base interactions energy: -443.193 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.001 local terms energy: -149.164211 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -574.262268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.537675 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -164.607 Base-Backbone interact. energy: 0.316 local terms energy: -144.495820 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -574.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.589527 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.001 local terms energy: -150.668346 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -50.080 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -558.532241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808893 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.006 local terms energy: -138.035102 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -556.893005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622598 (E_RNA) where: Base-Base interactions energy: -412.125 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.008 local terms energy: -145.489551 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -47.822 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -551.706382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.706382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094395 (E_RNA) where: Base-Base interactions energy: -413.474 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.006 local terms energy: -138.987140 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -532.845115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.845115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.121242 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.587 local terms energy: -126.676431 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -44.284 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -608.144690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.305773 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.001 local terms energy: -172.760700 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -49.501 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -608.997642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.997642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.276010 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.000 local terms energy: -166.606985 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -600.632365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.773879 (E_RNA) where: Base-Base interactions energy: -436.166 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.001 local terms energy: -164.607300 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -52.168 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: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -594.413377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.413377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778560 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.006 local terms energy: -158.356655 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -580.547529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.081674 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.044 local terms energy: -155.019965 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -570.274436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.274436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.575774 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.002 local terms energy: -147.227387 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.120 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -552.965352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.965352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519699 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.042 local terms energy: -147.980725 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -559.349080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.349080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.725393 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.002 local terms energy: -140.112510 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -527.092629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.092629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.546837 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -147.018 Base-Backbone interact. energy: 1.162 local terms energy: -124.873416 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -46.833 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -549.603165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.603165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403603 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.003 local terms energy: -146.231714 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -616.199419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.199419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.256849 (E_RNA) where: Base-Base interactions energy: -456.275 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.042 local terms energy: -159.940063 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -54.243 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -599.466339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660116 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.003 local terms energy: -159.850615 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -51.003 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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -604.165131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.165131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.300023 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.001 local terms energy: -163.845563 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -589.635879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754787 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.004 local terms energy: -158.436410 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -46.147 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: 225 Temperature: 1.100000 Total energy: -580.266791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366901 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.042 local terms energy: -158.837396 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -576.538917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682437 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -163.550 Base-Backbone interact. energy: 0.108 local terms energy: -148.754201 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -49.654 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -562.546695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.701451 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.004 local terms energy: -146.190743 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -560.129958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783744 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.008 local terms energy: -140.372861 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -536.980648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.234727 (E_RNA) where: Base-Base interactions energy: -397.012 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.005 local terms energy: -140.218017 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -47.767 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -544.235021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.235021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.793367 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.003 local terms energy: -146.045979 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -605.915724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.915724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.125901 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.156 local terms energy: -161.173149 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -605.163757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.163757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340959 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.000 local terms energy: -172.971397 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -598.122753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239871 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.043 local terms energy: -160.060943 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -592.494074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782236 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.001 local terms energy: -152.264535 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -49.047 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -579.293260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.293260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007306 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.005 local terms energy: -161.194157 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -565.492719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.492719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.114543 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.003 local terms energy: -152.927710 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -45.642 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: 226 Temperature: 1.200000 Total energy: -556.291234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.291234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.482773 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.174 local terms energy: -146.867226 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -558.797356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.797356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.216595 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.046 local terms energy: -144.795496 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -564.884944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.884944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165244 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.002 local terms energy: -141.136468 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -533.087233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.087233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.203087 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -149.341 Base-Backbone interact. energy: -0.612 local terms energy: -124.534044 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -45.101 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -609.388479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.388479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.492832 (E_RNA) where: Base-Base interactions energy: -446.308 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.001 local terms energy: -163.440563 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -607.130355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.130355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424488 (E_RNA) where: Base-Base interactions energy: -447.552 where: short stacking energy: -174.404 Base-Backbone interact. energy: -0.289 local terms energy: -159.584015 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -602.790283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.015072 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.000 local terms energy: -157.280970 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -52.956 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -592.259663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.259663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525766 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.001 local terms energy: -159.654163 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.187 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -586.247187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.247187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314251 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.001 local terms energy: -160.766771 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -572.173306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.173306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.485454 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.018 local terms energy: -156.951646 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -49.102 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -548.639224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.639224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903978 (E_RNA) where: Base-Base interactions energy: -407.800 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.269 local terms energy: -140.834255 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -45.606 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -558.606123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.606123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.070295 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.282 local terms energy: -141.318351 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -46.597 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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -553.070404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.070404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.531248 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.002 local terms energy: -147.107820 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -537.917231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.917231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339899 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.001 local terms energy: -133.282577 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -44.722 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: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -608.106303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.106303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.237975 (E_RNA) where: Base-Base interactions energy: -441.017 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.000 local terms energy: -167.220696 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.081 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: 228 Temperature: 0.950000 Total energy: -607.580850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896302 (E_RNA) where: Base-Base interactions energy: -437.327 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -170.568289 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -596.133174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189661 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.000 local terms energy: -157.481394 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.483 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: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -600.196475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.196475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587088 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.001 local terms energy: -163.147594 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -580.769625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.769625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.277890 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.005 local terms energy: -154.805680 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -568.450929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.450929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669485 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.001 local terms energy: -147.521205 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -570.384229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.384229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765187 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.588 local terms energy: -148.122091 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -554.181510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.181510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.370532 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.010 local terms energy: -137.893232 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.420 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: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -557.267209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.267209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.521848 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.005 local terms energy: -137.173905 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -543.189326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.189326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.584794 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.001 local terms energy: -129.634585 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -7.662 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -48.543 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -612.118569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.118569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.509961 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.001 local terms energy: -169.505584 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -52.260 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.481596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.926460 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.002 local terms energy: -162.376161 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -594.510688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.510688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704094 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.008 local terms energy: -158.079707 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -47.681 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: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -594.856050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.856050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241640 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.001 local terms energy: -157.986347 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.850 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -593.950127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228825 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.030 local terms energy: -166.855666 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -571.142290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.142290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213758 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.000 local terms energy: -149.473780 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -47.664 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -571.504562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.504562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.809393 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.001 local terms energy: -153.148051 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -568.307135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.307135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392008 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.002 local terms energy: -145.945180 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -50.549 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: 229 Temperature: 1.300000 Total energy: -547.177979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.177979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.359538 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.014 local terms energy: -143.109950 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -541.604373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.604373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.705338 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.001 local terms energy: -135.074478 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -46.533 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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -617.968711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.968711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.339557 (E_RNA) where: Base-Base interactions energy: -445.108 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.001 local terms energy: -173.666848 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -607.461472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.461472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.865049 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.010 local terms energy: -166.939548 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -602.609357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684292 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.000 local terms energy: -159.226116 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -598.459061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004503 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.003 local terms energy: -160.520069 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -582.346244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462703 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.016 local terms energy: -152.415654 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -577.138654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.138654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633120 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.001 local terms energy: -145.443364 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -566.183158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.183158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589274 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.008 local terms energy: -136.528428 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.895 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -563.393842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.393842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069895 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.003 local terms energy: -150.287412 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -556.331940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.331940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680059 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.576 local terms energy: -141.382830 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -545.657683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.657683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192396 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.002 local terms energy: -155.087662 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -619.379518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.379518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.481698 (E_RNA) where: Base-Base interactions energy: -453.304 where: short stacking energy: -178.843 Base-Backbone interact. energy: -0.006 local terms energy: -166.182087 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -602.208057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.208057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.355179 (E_RNA) where: Base-Base interactions energy: -445.170 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.001 local terms energy: -157.184234 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -596.938476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079757 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -171.015 Base-Backbone interact. energy: 0.523 local terms energy: -159.390554 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -595.146859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.146859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182631 (E_RNA) where: Base-Base interactions energy: -429.140 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.001 local terms energy: -166.041643 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -49.943 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -577.184984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.184984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.402193 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -166.449 Base-Backbone interact. energy: 0.236 local terms energy: -146.321659 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.053 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -577.794407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023584 (E_RNA) where: Base-Base interactions energy: -430.519 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.001 local terms energy: -147.503207 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -49.749 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -559.791622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.791622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.229287 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.001 local terms energy: -147.394541 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -551.932745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.932745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489085 (E_RNA) where: Base-Base interactions energy: -400.026 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.001 local terms energy: -152.461666 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.337 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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -554.647213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.818660 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.001 local terms energy: -141.974041 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -551.755903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.755903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.095927 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.123 local terms energy: -150.572162 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.955 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -615.512989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.512989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.562092 (E_RNA) where: Base-Base interactions energy: -446.247 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.239 local terms energy: -169.075789 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -601.963031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.146548 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.011 local terms energy: -159.827419 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -592.422288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762135 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.123 local terms energy: -157.030938 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -589.399311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.399311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467080 (E_RNA) where: Base-Base interactions energy: -435.015 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -154.451478 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -595.968890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.427204 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.001 local terms energy: -162.309911 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -585.087241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.087241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.363891 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.001 local terms energy: -149.144906 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -47.838 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: 232 Temperature: 1.200000 Total energy: -558.892869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.376720 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.001 local terms energy: -140.220483 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -562.675452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.675452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232836 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.002 local terms energy: -144.489423 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -556.163475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.163475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.819979 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.001 local terms energy: -148.527891 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.147 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: 232 Temperature: 1.350000 Total energy: -555.140400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.140400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.448146 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.010 local terms energy: -146.026383 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -612.214766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.214766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.317310 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.001 local terms energy: -166.979464 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.602 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: 233 Temperature: 0.950000 Total energy: -608.465077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.465077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867185 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.000 local terms energy: -173.643285 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -596.683121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.683121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019504 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -169.564 Base-Backbone interact. energy: 0.028 local terms energy: -161.696501 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -596.992614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130799 (E_RNA) where: Base-Base interactions energy: -434.963 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.001 local terms energy: -162.167292 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -577.585188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.585188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030837 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.003 local terms energy: -151.135697 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -583.094819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329503 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.004 local terms energy: -151.805526 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -577.986920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.148360 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.043 local terms energy: -147.693503 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -565.058662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336205 (E_RNA) where: Base-Base interactions energy: -416.358 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.004 local terms energy: -148.974257 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -553.139134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.139134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.302328 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.007 local terms energy: -139.987458 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -534.533071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.533071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.218892 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.014 local terms energy: -129.918417 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -606.706772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.706772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.773409 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.001 local terms energy: -165.271699 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -52.320 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.432229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.432229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.732685 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.239 local terms energy: -164.688150 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -603.627451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.627451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.085193 (E_RNA) where: Base-Base interactions energy: -440.310 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.005 local terms energy: -163.769870 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -598.029469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303610 (E_RNA) where: Base-Base interactions energy: -434.801 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.002 local terms energy: -163.500664 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -52.420 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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -591.978096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.601251 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.002 local terms energy: -162.796126 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -583.800641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.889454 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -163.847 Base-Backbone interact. energy: 0.364 local terms energy: -148.053120 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.264 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -575.111912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.111912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319632 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.001 local terms energy: -147.627688 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -554.283848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.283848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769315 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.011 local terms energy: -141.398004 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -545.598541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.598541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.909644 (E_RNA) where: Base-Base interactions energy: -406.950 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.002 local terms energy: -139.320124 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -568.056341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.056341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.531588 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.001 local terms energy: -150.051370 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.796 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -610.231917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.231917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.389124 (E_RNA) where: Base-Base interactions energy: -442.534 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.007 local terms energy: -167.848545 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -606.485070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.485070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704086 (E_RNA) where: Base-Base interactions energy: -450.385 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.047 local terms energy: -156.271860 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -598.561678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107729 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.047 local terms energy: -160.428002 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -50.778 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -589.272153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.272153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556705 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.002 local terms energy: -166.132588 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -584.646565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802392 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.156 local terms energy: -154.488131 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -47.481 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -579.510334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.974427 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.001 local terms energy: -158.271652 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -570.747273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.996567 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.044 local terms energy: -145.630502 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -557.636093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.636093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086349 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.044 local terms energy: -138.164849 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -555.681132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979914 (E_RNA) where: Base-Base interactions energy: -413.142 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.026 local terms energy: -142.811462 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -551.232433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.232433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.491541 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.001 local terms energy: -139.100035 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -623.313198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.313198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.575079 (E_RNA) where: Base-Base interactions energy: -447.625 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.001 local terms energy: -175.948287 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -602.607624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.607624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.927815 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.002 local terms energy: -164.453855 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.793 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -584.016385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.016385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189587 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.025 local terms energy: -154.464437 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -46.279 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -590.825398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102640 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.085 local terms energy: -157.136373 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -581.206551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577321 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.165 local terms energy: -155.305184 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -569.112795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.242859 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.000 local terms energy: -149.867377 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -566.160521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.160521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.554561 (E_RNA) where: Base-Base interactions energy: -416.602 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.002 local terms energy: -149.950655 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -560.630822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.630822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.540502 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -160.991 Base-Backbone interact. energy: 1.091 local terms energy: -145.412751 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -551.347168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.347168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.744167 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.005 local terms energy: -140.623098 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -545.985451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.985451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.487339 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.004 local terms energy: -140.869467 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -616.931774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.931774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.244033 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -176.733 Base-Backbone interact. energy: -0.003 local terms energy: -171.244946 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -51.333 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -595.861436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.942645 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.000 local terms energy: -161.074967 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -581.409110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.537016 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.042 local terms energy: -145.881342 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -586.381170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.703790 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.001 local terms energy: -158.749311 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -596.419057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.419057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750054 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -176.286 Base-Backbone interact. energy: -0.004 local terms energy: -149.460631 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -583.503093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784607 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.020 local terms energy: -148.679549 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -566.973674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.973674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.689914 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.172 local terms energy: -150.316007 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -561.489404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.489404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773527 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.251 local terms energy: -160.034931 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -554.416496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.416496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.996045 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.003 local terms energy: -141.500237 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -539.095827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.585864 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.003 local terms energy: -134.229426 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -45.754 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -612.005684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.005684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.376329 (E_RNA) where: Base-Base interactions energy: -450.257 where: short stacking energy: -177.684 Base-Backbone interact. energy: -0.004 local terms energy: -162.114936 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -602.307115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.307115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803025 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.002 local terms energy: -157.634381 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.964 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: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -597.079225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140311 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.001 local terms energy: -166.803821 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -582.765904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.765904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205255 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.044 local terms energy: -151.991549 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -591.035219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.035219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827828 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.001 local terms energy: -160.678485 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -51.039 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -579.794997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.118155 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.163 local terms energy: -155.280536 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -570.311061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.311061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.702708 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.042 local terms energy: -143.177396 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.175 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: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -570.452143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.452143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627388 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.003 local terms energy: -144.488130 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -563.262790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.766285 (E_RNA) where: Base-Base interactions energy: -410.723 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.124 local terms energy: -152.918447 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -538.836538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.836538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.170516 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.001 local terms energy: -135.490688 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -46.401 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: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.223379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.366363 (E_RNA) where: Base-Base interactions energy: -447.362 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.001 local terms energy: -162.003748 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -606.858198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.858198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.123537 (E_RNA) where: Base-Base interactions energy: -445.896 where: short stacking energy: -176.988 Base-Backbone interact. energy: -0.002 local terms energy: -161.408190 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -597.437969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629387 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.003 local terms energy: -159.171874 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -592.328844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382553 (E_RNA) where: Base-Base interactions energy: -435.235 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.001 local terms energy: -157.146642 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.599 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -566.367778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.635326 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.056 local terms energy: -151.513169 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.178 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: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -562.409395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.409395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.753633 (E_RNA) where: Base-Base interactions energy: -420.832 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.001 local terms energy: -141.921536 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -49.326 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -582.222098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.300976 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.002 local terms energy: -159.632361 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.056 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -556.708284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.708284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.047512 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -155.222 Base-Backbone interact. energy: 0.213 local terms energy: -147.858680 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -561.988853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.988853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113124 (E_RNA) where: Base-Base interactions energy: -415.149 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.023 local terms energy: -146.941652 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -542.798145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.798145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430323 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.003 local terms energy: -128.449172 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -48.511 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: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -606.648362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.648362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986527 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.000 local terms energy: -167.774492 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -602.567266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.567266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.705062 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.001 local terms energy: -166.752457 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -49.551 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -597.859317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001483 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.003 local terms energy: -157.867626 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -588.561154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.561154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642077 (E_RNA) where: Base-Base interactions energy: -443.349 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.004 local terms energy: -145.289712 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -570.169035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.169035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359215 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.238 local terms energy: -148.258626 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -575.385278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.385278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129158 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.588 local terms energy: -150.945404 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.893 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -556.380932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.576532 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.008 local terms energy: -145.187116 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -45.606 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: 240 Temperature: 1.250000 Total energy: -566.422369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.422369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705912 (E_RNA) where: Base-Base interactions energy: -412.914 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.000 local terms energy: -153.824891 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -559.009526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.009526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.366751 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.004 local terms energy: -146.098349 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.717 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -533.369325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.369325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789726 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.576 local terms energy: -126.196610 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -607.813053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.813053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.078765 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.007 local terms energy: -161.121427 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -613.705729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.705729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.983906 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.003 local terms energy: -174.371015 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -595.713834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.713834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069519 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.001 local terms energy: -169.927197 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -583.294028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445979 (E_RNA) where: Base-Base interactions energy: -432.137 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.015 local terms energy: -151.294534 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.389 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: 241 Temperature: 1.100000 Total energy: -573.568361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.568361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831610 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -164.297 Base-Backbone interact. energy: 1.692 local terms energy: -147.761093 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -568.437698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610820 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.005 local terms energy: -154.068628 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -565.148557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416542 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.001 local terms energy: -139.008318 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -567.938848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.938848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.220940 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.005 local terms energy: -144.464799 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -551.783443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.783443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063744 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.001 local terms energy: -139.621590 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -534.927330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.927330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.373772 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.002 local terms energy: -125.955915 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -602.289254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.433627 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.000 local terms energy: -165.545093 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -601.824993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.931345 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.006 local terms energy: -154.169497 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -47.946 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: 242 Temperature: 1.000000 Total energy: -588.735948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.810513 (E_RNA) where: Base-Base interactions energy: -433.468 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.001 local terms energy: -155.342041 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -578.303770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.567130 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.125 local terms energy: -151.727682 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -46.658 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -575.628396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.628396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084311 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.126 local terms energy: -157.947924 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.206 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -582.315515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.315515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410431 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -163.836 Base-Backbone interact. energy: 0.331 local terms energy: -150.397265 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.723 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: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -567.626745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941310 (E_RNA) where: Base-Base interactions energy: -421.112 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.006 local terms energy: -148.263884 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -565.015567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.015567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623804 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.002 local terms energy: -155.965173 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.608 (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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -549.355225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.355225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.493124 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.045 local terms energy: -149.176926 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -552.219595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.219595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520390 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.003 local terms energy: -145.536017 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -47.701 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -617.703120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.703120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.964420 (E_RNA) where: Base-Base interactions energy: -455.227 where: short stacking energy: -177.509 Base-Backbone interact. energy: -0.002 local terms energy: -162.736334 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -600.897913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.897913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.297208 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.001 local terms energy: -159.854981 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.143 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -592.667532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.667532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978743 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.325 local terms energy: -157.380670 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -587.461629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.092735 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.212 local terms energy: -158.702125 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -48.143 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: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -579.609033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901795 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.005 local terms energy: -152.080256 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -579.898557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.898557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154882 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.000 local terms energy: -154.671572 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -564.063037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.600034 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.004 local terms energy: -144.427685 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -546.373606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.373606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.578896 (E_RNA) where: Base-Base interactions energy: -412.414 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.002 local terms energy: -134.162270 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -46.201 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -550.959560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.959560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.541124 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.011 local terms energy: -148.590424 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -556.854291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317949 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -161.161 Base-Backbone interact. energy: 0.089 local terms energy: -134.429921 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -611.264726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.264726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396646 (E_RNA) where: Base-Base interactions energy: -449.804 where: short stacking energy: -178.812 Base-Backbone interact. energy: -0.000 local terms energy: -161.592379 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.167 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -605.760644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.760644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.843182 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.003 local terms energy: -164.423884 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -597.485917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814088 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.212 local terms energy: -167.170081 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -590.288173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367535 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.003 local terms energy: -153.946236 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -591.814158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990395 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.157 local terms energy: -159.479533 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.414 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -583.395716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.395716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.687204 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.005 local terms energy: -158.233599 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -562.476302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.806393 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.064 local terms energy: -141.755359 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -562.578447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.578447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001762 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.002 local terms energy: -143.304477 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.705 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: 244 Temperature: 1.300000 Total energy: -552.048646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.048646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.261042 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.003 local terms energy: -137.794402 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -46.918 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -543.883523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.579258 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -154.448 Base-Backbone interact. energy: 0.013 local terms energy: -141.357703 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -614.112520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.112520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.377694 (E_RNA) where: Base-Base interactions energy: -446.690 where: short stacking energy: -177.151 Base-Backbone interact. energy: -0.001 local terms energy: -167.686360 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -603.925404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.925404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226910 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.001 local terms energy: -165.467633 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -592.231502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.231502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325647 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.008 local terms energy: -157.451971 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -49.386 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -594.380912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.380912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672483 (E_RNA) where: Base-Base interactions energy: -433.632 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.008 local terms energy: -161.032992 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.156 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: 245 Temperature: 1.100000 Total energy: -591.913968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.913968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233275 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.002 local terms energy: -161.433332 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -47.812 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -556.439456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.439456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879415 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.041 local terms energy: -149.337434 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -561.635834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.635834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056593 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.005 local terms energy: -143.542564 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -44.044 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: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -559.463108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.463108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.811839 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.002 local terms energy: -140.341667 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -536.294495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.294495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.674018 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -157.850 Base-Backbone interact. energy: 0.906 local terms energy: -130.781371 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -549.799605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.799605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.230866 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -159.487 Base-Backbone interact. energy: 1.472 local terms energy: -134.486364 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -613.460384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.460384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.511903 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.000 local terms energy: -166.045204 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -600.441970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870747 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.001 local terms energy: -168.033622 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -51.056 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.476457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783650 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.280 local terms energy: -157.488654 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -52.553 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: 246 Temperature: 1.050000 Total energy: -600.718937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.718937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.890678 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.001 local terms energy: -166.060302 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -572.145753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.145753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.319145 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.067 local terms energy: -152.051464 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -581.261643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.261643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421025 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.017 local terms energy: -156.376454 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -568.853722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057354 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.281 local terms energy: -149.069704 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -579.458888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.458888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661570 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.001 local terms energy: -143.351600 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -550.889301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.288905 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.002 local terms energy: -141.693504 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -537.372734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.372734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.625855 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.026 local terms energy: -122.878537 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -45.157 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -605.166706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.166706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.407474 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.000 local terms energy: -168.454499 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -602.566540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039132 (E_RNA) where: Base-Base interactions energy: -442.190 where: short stacking energy: -175.053 Base-Backbone interact. energy: -0.003 local terms energy: -161.264481 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.448770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.625687 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.001 local terms energy: -157.296347 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -597.630815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516621 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.214 local terms energy: -163.736803 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -578.377947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.377947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.792656 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.287 local terms energy: -155.595047 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -587.036066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169822 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.630 local terms energy: -163.897836 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -578.709580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955329 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.008 local terms energy: -154.652780 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -547.371473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.549947 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -157.660 Base-Backbone interact. energy: 0.029 local terms energy: -139.277862 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -556.249388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.447590 (E_RNA) where: Base-Base interactions energy: -413.636 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.003 local terms energy: -142.808523 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -549.518109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868457 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -148.217 Base-Backbone interact. energy: 0.154 local terms energy: -147.536750 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -46.690 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: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -600.541043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687180 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.211 local terms energy: -164.163924 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -599.687389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.687389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088412 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.002 local terms energy: -162.217074 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -603.767122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.011921 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.001 local terms energy: -164.884655 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.187 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: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -587.195276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345428 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.010 local terms energy: -156.211735 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -580.112748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535816 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.006 local terms energy: -164.206931 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -584.359475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.359475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874064 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -169.775 Base-Backbone interact. energy: 0.346 local terms energy: -153.210918 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.309 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -566.026741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.818514 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.015 local terms energy: -156.233950 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -568.224656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.224656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.721119 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.007 local terms energy: -151.647025 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -563.899936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.899936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.423517 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.001 local terms energy: -140.325906 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -539.062558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.062558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.503142 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.009 local terms energy: -138.156054 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -613.584637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.584637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.701994 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.000 local terms energy: -169.500740 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -604.343056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.343056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.440164 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.003 local terms energy: -161.156664 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -596.057818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.057818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269181 (E_RNA) where: Base-Base interactions energy: -434.696 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.003 local terms energy: -161.570681 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -590.497054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.497054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.598484 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.000 local terms energy: -162.506305 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -589.603253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.603253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.852229 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.002 local terms energy: -149.474876 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -588.235855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.235855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342947 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -173.143 Base-Backbone interact. energy: -0.004 local terms energy: -161.268161 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -571.251294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455076 (E_RNA) where: Base-Base interactions energy: -423.212 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.041 local terms energy: -148.201640 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -574.821829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183909 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.001 local terms energy: -142.194024 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -554.539942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.539942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.755114 (E_RNA) where: Base-Base interactions energy: -407.172 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.002 local terms energy: -148.581908 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. 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: -549.831731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206245 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.289 local terms energy: -143.456774 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -604.957891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.957891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.984444 (E_RNA) where: Base-Base interactions energy: -446.745 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.000 local terms energy: -158.978645 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -601.759176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.759176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001382 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.003 local terms energy: -156.773726 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -599.526533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600390 (E_RNA) where: Base-Base interactions energy: -441.761 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.001 local terms energy: -157.971694 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -600.739244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.739244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919930 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.002 local terms energy: -163.006272 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.541 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: 250 Temperature: 1.100000 Total energy: -572.253124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.253124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310219 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.011 local terms energy: -148.415573 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -49.483 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -585.381939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776459 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.000 local terms energy: -160.662417 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.497 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: 250 Temperature: 1.200000 Total energy: -573.625898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.030257 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.001 local terms energy: -150.295501 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -564.626021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.626021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109592 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.005 local terms energy: -147.793935 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.143 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -559.422581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.422581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.754278 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.403 local terms energy: -151.218878 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -556.533721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893332 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.043 local terms energy: -143.078221 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.358 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: 251 Temperature: 0.900000 Total energy: -606.715118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.715118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.788100 (E_RNA) where: Base-Base interactions energy: -447.319 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.001 local terms energy: -160.647676 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -598.210202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.210202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.528254 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.003 local terms energy: -161.718856 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.318 (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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -599.234434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.234434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.377808 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.042 local terms energy: -161.375881 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -582.359054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.359054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503024 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.142 local terms energy: -152.341859 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -48.825 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -581.392830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.392830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643554 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.012 local terms energy: -156.342484 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.321 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: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -584.490336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.490336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.681231 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.001 local terms energy: -159.160316 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.695 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -563.331445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.331445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.433498 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.637 local terms energy: -144.653794 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -563.467454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.795223 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.002 local terms energy: -155.019018 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -542.666578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.229351 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.042 local terms energy: -135.857073 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -566.749910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.749910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.246540 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -167.999 Base-Backbone interact. energy: 1.049 local terms energy: -143.093883 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -51.979 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -609.550067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.550067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.641595 (E_RNA) where: Base-Base interactions energy: -444.676 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.280 local terms energy: -164.794862 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -600.748027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.748027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878965 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.002 local terms energy: -163.427987 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -601.087918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.087918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.195745 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.037 local terms energy: -165.980819 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -592.724537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.724537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801667 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.001 local terms energy: -149.356358 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -584.329513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441720 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.049 local terms energy: -153.143586 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -48.823 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: 252 Temperature: 1.150000 Total energy: -581.092841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.092841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.244303 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.033 local terms energy: -148.713915 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -567.586644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002327 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.001 local terms energy: -150.847929 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -49.426 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: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -559.646575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.998302 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.042 local terms energy: -145.179726 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -49.679 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: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -559.002296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.448549 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -154.515 Base-Backbone interact. energy: 0.229 local terms energy: -154.896096 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -548.189812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.543281 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.001 local terms energy: -140.565986 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -606.233390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.483903 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.000 local terms energy: -162.114548 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -601.965283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098996 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.002 local terms energy: -160.378371 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -52.029 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -602.002452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.002452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.243206 (E_RNA) where: Base-Base interactions energy: -441.595 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.002 local terms energy: -160.646523 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -593.249767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.319488 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.001 local terms energy: -159.186196 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.799 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -584.912426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156993 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.002 local terms energy: -161.240407 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -579.842261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.037716 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.000 local terms energy: -153.556911 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -48.835 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -576.165128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.165128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.666330 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -159.502 Base-Backbone interact. energy: 0.096 local terms energy: -154.400674 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -561.936367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.936367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.341305 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -157.968 Base-Backbone interact. energy: 0.975 local terms energy: -142.491887 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.830 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: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -567.277598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.617920 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.001 local terms energy: -145.956784 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -545.633184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.098835 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.130 local terms energy: -128.492769 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -48.680 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: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -600.503956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191960 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.124 local terms energy: -167.484589 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -50.406 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: 254 Temperature: 0.950000 Total energy: -603.987608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.987608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.193472 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.000 local terms energy: -168.109790 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -598.611697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.611697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813216 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.023 local terms energy: -158.793335 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -590.344730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.344730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431273 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.005 local terms energy: -160.990012 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -585.599310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749915 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.001 local terms energy: -165.407772 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.341 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: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -585.259151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587204 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.280 local terms energy: -156.714306 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -574.271108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410911 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.056 local terms energy: -151.344903 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.230 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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -564.821355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.821355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337384 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.010 local terms energy: -141.628650 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -50.848 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -563.024397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.024397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322736 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.003 local terms energy: -142.705627 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -551.492719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.974468 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -147.233 Base-Backbone interact. energy: 0.384 local terms energy: -147.727751 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -606.403228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.403228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.551934 (E_RNA) where: Base-Base interactions energy: -447.252 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.294 local terms energy: -159.351678 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -603.594156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.732043 (E_RNA) where: Base-Base interactions energy: -438.487 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.042 local terms energy: -165.204000 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.725 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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -602.770135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.770135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911374 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.004 local terms energy: -162.087010 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -592.863704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.472106 (E_RNA) where: Base-Base interactions energy: -440.803 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.002 local terms energy: -152.666938 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -52.506 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -591.377846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117940 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.281 local terms energy: -163.784951 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -592.586977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.586977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933183 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.000 local terms energy: -160.588333 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -564.586226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.276901 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.004 local terms energy: -141.691034 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -573.218690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.218690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.555458 (E_RNA) where: Base-Base interactions energy: -420.215 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.004 local terms energy: -153.628087 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -547.430607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.430607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818750 (E_RNA) where: Base-Base interactions energy: -407.211 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.021 local terms energy: -140.586982 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -557.132256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.140892 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.204 local terms energy: -146.757806 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -609.468857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.468857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.140411 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.122 local terms energy: -164.004864 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -595.251398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.251398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543970 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.042 local terms energy: -170.197319 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -601.091836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243697 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.001 local terms energy: -162.369372 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -586.752153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.752153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036376 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.003 local terms energy: -160.004766 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.298 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -588.665343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.120176 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.001 local terms energy: -157.174896 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -575.791214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992221 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.281 local terms energy: -153.236340 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -577.345433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854344 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.212 local terms energy: -153.569295 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -570.398962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.398962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854458 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.428 local terms energy: -144.427937 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -566.600272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.600272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.681605 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.002 local terms energy: -148.517556 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -51.296 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -544.478708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.876469 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.005 local terms energy: -143.044717 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -617.740572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.740572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.107912 (E_RNA) where: Base-Base interactions energy: -450.578 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.278 local terms energy: -167.251619 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -49.902 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: 257 Temperature: 0.950000 Total energy: -592.488205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.829056 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.001 local terms energy: -160.261981 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -595.400739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689172 (E_RNA) where: Base-Base interactions energy: -445.124 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.002 local terms energy: -150.562981 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -602.752486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039924 (E_RNA) where: Base-Base interactions energy: -437.797 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.001 local terms energy: -167.401193 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -583.878769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.878769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083416 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -167.358 Base-Backbone interact. energy: 1.179 local terms energy: -154.860376 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -587.459974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.459974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668597 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.003 local terms energy: -147.995883 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.515 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -569.052823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162252 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.005 local terms energy: -148.350387 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -581.005078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.352235 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.127 local terms energy: -149.153146 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -552.744389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.080144 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.005 local terms energy: -130.189263 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -546.874524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.874524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.231797 (E_RNA) where: Base-Base interactions energy: -417.806 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.018 local terms energy: -130.423530 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -607.144617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.447883 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.002 local terms energy: -166.936052 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.576 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: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -588.949640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.949640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004956 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.002 local terms energy: -159.301290 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -602.820566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.936369 (E_RNA) where: Base-Base interactions energy: -446.409 where: short stacking energy: -175.053 Base-Backbone interact. energy: -0.002 local terms energy: -157.716607 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -605.518208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.518208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.860005 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.000 local terms energy: -162.750412 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.179 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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -579.352922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.352922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697680 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.122 local terms energy: -157.826148 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -574.265443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.488612 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.003 local terms energy: -158.500313 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -568.600487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.600487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736576 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -160.313 Base-Backbone interact. energy: 0.328 local terms energy: -142.883816 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -573.068851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.300519 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.001 local terms energy: -161.037578 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -561.170333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426920 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.004 local terms energy: -150.269461 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -553.735227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.735227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.300732 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.005 local terms energy: -145.843343 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -604.056664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.056664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089085 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.002 local terms energy: -164.371247 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -53.148 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -612.308808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.479701 (E_RNA) where: Base-Base interactions energy: -449.499 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.002 local terms energy: -163.015048 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -596.135191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.624079 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.017 local terms energy: -160.222016 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -50.187 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: 259 Temperature: 1.050000 Total energy: -583.094513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319372 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.009 local terms energy: -154.710034 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.351 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -581.772248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.772248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.900988 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.000 local terms energy: -151.735153 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -50.740 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: 259 Temperature: 1.150000 Total energy: -587.131476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383651 (E_RNA) where: Base-Base interactions energy: -434.840 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.002 local terms energy: -152.541306 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -50.260 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -564.211940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.211940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.707736 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.008 local terms energy: -142.617681 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -546.172132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.172132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592635 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.008 local terms energy: -147.669969 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -555.879770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.879770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.277583 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.000 local terms energy: -134.559310 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -48.315 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: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -549.130661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.130661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674537 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.007 local terms energy: -142.116962 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -615.182697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.182697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.368983 (E_RNA) where: Base-Base interactions energy: -441.145 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.122 local terms energy: -174.101934 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -52.119 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -606.704955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.704955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836279 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.293 local terms energy: -168.671950 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.631 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: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -592.664088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.664088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.861502 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.003 local terms energy: -154.093293 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -590.456219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827968 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.123 local terms energy: -154.365559 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -47.616 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -580.392156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.873699 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.001 local terms energy: -154.275345 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -46.771 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -574.804948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245380 (E_RNA) where: Base-Base interactions energy: -413.344 where: short stacking energy: -150.316 Base-Backbone interact. energy: 0.034 local terms energy: -161.936037 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -570.389947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845769 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.002 local terms energy: -154.559851 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -563.485423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.485423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.765061 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.001 local terms energy: -140.942301 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -570.979544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.979544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273967 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.001 local terms energy: -146.916602 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -546.339219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.339219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.969969 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.000 local terms energy: -139.203667 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -49.893 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -611.653846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.653846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.961824 (E_RNA) where: Base-Base interactions energy: -445.009 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.002 local terms energy: -166.951442 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -609.691694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.691694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.982555 (E_RNA) where: Base-Base interactions energy: -441.690 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.002 local terms energy: -168.638615 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -596.281487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.486477 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -165.084 Base-Backbone interact. energy: 0.029 local terms energy: -162.644350 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -586.135307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424578 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.007 local terms energy: -166.148752 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -586.881364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154560 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.003 local terms energy: -152.257151 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -570.855785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.137395 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.874 local terms energy: -147.835696 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.282 (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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -566.002060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.469072 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.001 local terms energy: -142.162906 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.447 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: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -563.001658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248986 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.042 local terms energy: -145.966005 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -568.007009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.180810 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.415 local terms energy: -145.060421 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -567.251478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.646963 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.007 local terms energy: -138.663298 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -49.718 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: 262 Temperature: 0.900000 Total energy: -611.768330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.768330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.933354 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -174.559 Base-Backbone interact. energy: -0.005 local terms energy: -169.839421 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -609.329767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.329767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.515007 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.001 local terms energy: -168.432222 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.542 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -599.912280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.265708 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.000 local terms energy: -168.133250 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -593.335492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.335492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.798647 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.042 local terms energy: -153.992392 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -585.396133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842818 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.004 local terms energy: -157.548881 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -572.299855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.299855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725136 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.280 local terms energy: -156.882199 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -575.301891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898288 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.013 local terms energy: -151.620504 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -577.917939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232601 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -167.612 Base-Backbone interact. energy: 0.570 local terms energy: -149.167850 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -50.618 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: 262 Temperature: 1.300000 Total energy: -554.332756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.653512 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.002 local terms energy: -133.992393 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -539.557844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.216795 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.005 local terms energy: -132.753562 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -607.946338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.405458 (E_RNA) where: Base-Base interactions energy: -453.584 where: short stacking energy: -177.867 Base-Backbone interact. energy: -0.290 local terms energy: -154.531577 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -49.181 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: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -605.709750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.955164 (E_RNA) where: Base-Base interactions energy: -441.385 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.001 local terms energy: -164.569638 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -598.421664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.421664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.855570 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.002 local terms energy: -159.629540 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -51.299 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: 263 Temperature: 1.050000 Total energy: -595.652090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992989 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.045 local terms energy: -158.900016 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -595.728499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024889 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.003 local terms energy: -156.469074 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.049 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -582.395415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.418829 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.001 local terms energy: -153.912417 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -565.628847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896711 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.014 local terms energy: -140.884720 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -558.023785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.023785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.346478 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.001 local terms energy: -145.366138 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -567.725065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.725065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058974 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.031 local terms energy: -152.034869 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -51.240 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -558.398238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.398238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.864748 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.003 local terms energy: -144.645807 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.205 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -609.971656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.971656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.274825 (E_RNA) where: Base-Base interactions energy: -446.485 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.001 local terms energy: -163.788556 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.875 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -610.446301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.446301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.538327 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.001 local terms energy: -169.186783 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -604.789480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.789480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847691 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.008 local terms energy: -168.029858 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.175 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -586.510673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800288 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.010 local terms energy: -157.594137 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -52.483 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -588.316197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.486322 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.284 local terms energy: -158.066338 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.776 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: 264 Temperature: 1.150000 Total energy: -578.875602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.137213 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.042 local terms energy: -160.552593 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -572.862909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.862909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.215752 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.001 local terms energy: -143.091025 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.862 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -560.647398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.647398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232616 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.001 local terms energy: -137.487401 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -554.399592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751892 (E_RNA) where: Base-Base interactions energy: -407.118 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.332 local terms energy: -148.338733 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -557.986921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.357005 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.215 local terms energy: -146.543664 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.965 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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -610.915326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.915326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.333487 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.239 local terms energy: -167.983636 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -598.727069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.727069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.853148 (E_RNA) where: Base-Base interactions energy: -436.055 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.000 local terms energy: -162.798115 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -51.012 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -598.674149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.674149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.802609 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.000 local terms energy: -166.873318 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -587.539451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.376504 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.162 local terms energy: -158.933195 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.992 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -592.191707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.407766 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.003 local terms energy: -165.475945 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -569.163258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220200 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.007 local terms energy: -143.468287 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -47.444 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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -569.930213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218354 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.007 local terms energy: -150.306421 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.796 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -549.641355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.641355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.568014 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.320 local terms energy: -138.658535 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -559.290864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854766 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.001 local terms energy: -140.789047 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -569.407416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.407416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.775320 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.005 local terms energy: -152.441253 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -607.046677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.176645 (E_RNA) where: Base-Base interactions energy: -448.238 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.004 local terms energy: -158.934398 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -601.135083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.135083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426855 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.001 local terms energy: -167.141923 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -594.454558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.657109 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.008 local terms energy: -155.498250 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -592.275393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507992 (E_RNA) where: Base-Base interactions energy: -439.619 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.042 local terms energy: -152.847761 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.432 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -591.713222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073069 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.002 local terms energy: -158.592843 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -53.596 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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -566.685999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.685999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.833357 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.004 local terms energy: -143.592145 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -552.424402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.424402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922565 (E_RNA) where: Base-Base interactions energy: -408.994 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.182 local terms energy: -145.104386 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -569.414812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190614 (E_RNA) where: Base-Base interactions energy: -414.292 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.001 local terms energy: -155.897714 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -568.972922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.414542 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.001 local terms energy: -138.621381 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -47.561 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: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -535.122458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.122458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625692 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.160 local terms energy: -121.478586 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -612.483928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.483928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.639899 (E_RNA) where: Base-Base interactions energy: -447.726 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.001 local terms energy: -164.912584 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -603.937426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.937426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.428473 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.003 local terms energy: -159.742140 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -51.589 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -593.656214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.656214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221160 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -170.799 Base-Backbone interact. energy: 0.009 local terms energy: -157.193888 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.909 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -589.200199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444282 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.125 local terms energy: -152.384434 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -588.543977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.543977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708355 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.000 local terms energy: -153.795505 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.748 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -579.094940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529737 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.365 local terms energy: -150.120979 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -567.067395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468660 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.065 local terms energy: -145.044559 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -561.898208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178604 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.001 local terms energy: -149.735981 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -554.183830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.507361 (E_RNA) where: Base-Base interactions energy: -401.024 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.033 local terms energy: -153.450986 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -44.290 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -539.855388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.855388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.024257 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -156.559 Base-Backbone interact. energy: 0.362 local terms energy: -123.014982 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -614.638627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.638627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.643905 (E_RNA) where: Base-Base interactions energy: -451.956 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.000 local terms energy: -162.687715 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -606.974509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104861 (E_RNA) where: Base-Base interactions energy: -451.509 where: short stacking energy: -177.694 Base-Backbone interact. energy: -0.002 local terms energy: -156.579335 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -592.872178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.872178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094065 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.001 local terms energy: -153.153833 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -47.178 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -587.725791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.725791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999455 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.097 local terms energy: -160.243147 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -578.449646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.449646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.753103 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.001 local terms energy: -152.100708 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -581.938536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.284841 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.009 local terms energy: -150.221398 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -571.334088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.334088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.778858 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.277 local terms energy: -152.967821 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -556.423764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.894165 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.012 local terms energy: -146.631332 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -45.596 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -554.853544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.853544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150661 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.041 local terms energy: -142.923050 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -534.618613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.991638 (E_RNA) where: Base-Base interactions energy: -400.779 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.020 local terms energy: -134.192847 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -46.604 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: 269 Temperature: 0.900000 Total energy: -612.855312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.855312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.983899 (E_RNA) where: Base-Base interactions energy: -449.360 where: short stacking energy: -173.285 Base-Backbone interact. energy: -0.008 local terms energy: -164.137008 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.129 (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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -598.809141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896780 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.007 local terms energy: -158.620929 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -589.814616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.814616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.056626 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.003 local terms energy: -152.423405 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -587.457262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786883 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.002 local terms energy: -157.373790 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -598.705589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.705589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.037176 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.001 local terms energy: -164.606352 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -572.570604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.570604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791759 (E_RNA) where: Base-Base interactions energy: -430.997 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.010 local terms energy: -141.784748 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -554.575051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.575051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.927703 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.009 local terms energy: -141.782166 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -48.132 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -568.181664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.181664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526119 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.041 local terms energy: -149.764548 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.441 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: 269 Temperature: 1.300000 Total energy: -547.494062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.494062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.354570 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.048 local terms energy: -138.597229 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -533.668920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.668920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.961426 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.060 local terms energy: -127.022099 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -49.453 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: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -607.774917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.774917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.915961 (E_RNA) where: Base-Base interactions energy: -444.899 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.001 local terms energy: -163.016799 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -603.000748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.000748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.198088 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -171.301 Base-Backbone interact. energy: 1.242 local terms energy: -162.680645 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -591.412084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.412084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779630 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -158.358997 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -50.263 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -594.606606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879223 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.002 local terms energy: -159.567459 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.053 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -582.273212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819769 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -148.250529 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -589.446694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565844 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.001 local terms energy: -156.667412 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -49.428 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: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -567.369223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.369223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065786 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.172 local terms energy: -139.865925 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -574.808257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.305876 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.002 local terms energy: -152.383360 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -531.576984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.576984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.396434 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.164 local terms energy: -132.849987 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -551.560692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.560692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982663 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.133 local terms energy: -150.822057 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.793146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.793146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.861335 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.001 local terms energy: -170.534117 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -606.698574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.698574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.838032 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.001 local terms energy: -163.496625 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -594.163128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.163128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.312957 (E_RNA) where: Base-Base interactions energy: -441.451 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.005 local terms energy: -152.856395 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -48.853 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: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -588.403368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.685410 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.003 local terms energy: -144.541362 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -581.853636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096625 (E_RNA) where: Base-Base interactions energy: -432.931 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.165332 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -576.570529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859805 (E_RNA) where: Base-Base interactions energy: -422.873 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.002 local terms energy: -153.985455 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.868 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -554.098452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.556773 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.199 local terms energy: -131.696799 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -556.177565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.177565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.350025 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.027 local terms energy: -146.226277 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -560.249267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.249267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402531 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.001 local terms energy: -140.271102 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -552.044906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.044906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.276852 (E_RNA) where: Base-Base interactions energy: -404.416 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.004 local terms energy: -147.856865 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -50.351 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -600.301779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.430052 (E_RNA) where: Base-Base interactions energy: -440.531 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.003 local terms energy: -159.895650 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -603.047317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.047317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.282194 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -171.463 Base-Backbone interact. energy: 1.775 local terms energy: -162.075246 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.836 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: 272 Temperature: 1.000000 Total energy: -598.849594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.849594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059414 (E_RNA) where: Base-Base interactions energy: -446.998 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.001 local terms energy: -152.060298 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -578.691561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.691561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900615 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.041 local terms energy: -155.166445 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -585.063777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.063777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.427799 (E_RNA) where: Base-Base interactions energy: -423.499 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.000 local terms energy: -161.928297 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.945 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -579.802811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.109275 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.006 local terms energy: -155.079901 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -561.178082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.178082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.388821 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.572 local terms energy: -143.624872 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -547.406686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.406686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107505 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.002 local terms energy: -143.545823 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -47.973 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -558.835956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.268099 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.042 local terms energy: -143.865184 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -547.311023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.311023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723596 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.002 local terms energy: -138.395365 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -44.744 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -601.623859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.623859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.749661 (E_RNA) where: Base-Base interactions energy: -447.768 where: short stacking energy: -179.441 Base-Backbone interact. energy: -0.024 local terms energy: -154.973803 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -608.588021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.588021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.756382 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.002 local terms energy: -165.971403 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -52.474 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -604.185918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.185918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.432718 (E_RNA) where: Base-Base interactions energy: -441.645 where: short stacking energy: -174.663 Base-Backbone interact. energy: -0.003 local terms energy: -162.785072 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.418 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -597.209137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.268230 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.123 local terms energy: -163.028801 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.804 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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -579.981574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572372 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -164.234 Base-Backbone interact. energy: -1.317 local terms energy: -152.285944 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -47.076 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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -570.081202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.081202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277282 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.122 local terms energy: -145.261227 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.309 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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -570.087297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.194161 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.000 local terms energy: -149.132080 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -560.793334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515907 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.001 local terms energy: -146.687694 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -547.476209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.104562 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.002 local terms energy: -140.106966 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -562.532809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.532809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.701451 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.001 local terms energy: -143.295756 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -607.731481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.731481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753641 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -176.386 Base-Backbone interact. energy: -0.001 local terms energy: -166.261667 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -599.925448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527658 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.055 local terms energy: -159.696687 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.613 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: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -601.910114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225800 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.002 local terms energy: -164.667849 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -598.811554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.934085 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.164 local terms energy: -166.383726 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -577.615565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.615565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025854 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.001 local terms energy: -160.686113 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -579.053871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459047 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.125 local terms energy: -161.034532 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -567.864915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486934 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.001 local terms energy: -157.914475 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -565.905467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.905467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.578633 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -157.885 Base-Backbone interact. energy: 0.042 local terms energy: -150.551939 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -538.776442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.776442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810489 (E_RNA) where: Base-Base interactions energy: -400.293 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.006 local terms energy: -140.479491 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -548.879871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.879871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.129637 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.042 local terms energy: -146.271979 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -48.349 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -614.658915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.658915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.908631 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.001 local terms energy: -175.440419 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -604.562900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.562900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.925614 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.000 local terms energy: -172.642268 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -49.364 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -599.160781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486922 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.019 local terms energy: -164.548385 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -51.161 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -587.151092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.151092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550826 (E_RNA) where: Base-Base interactions energy: -436.119 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.628 local terms energy: -150.803794 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -591.256864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.508222 (E_RNA) where: Base-Base interactions energy: -444.958 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.001 local terms energy: -146.549065 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.873 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -564.212471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.212471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816817 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.031 local terms energy: -140.598156 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.573 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -575.291921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.291921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.349518 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -159.808 Base-Backbone interact. energy: 1.210 local terms energy: -154.740764 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.299 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: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -549.825962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.825962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.680430 (E_RNA) where: Base-Base interactions energy: -398.318 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.004 local terms energy: -152.358031 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -566.215324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.215324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.488886 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.006 local terms energy: -145.233937 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -547.386259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.386259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.378901 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.001 local terms energy: -144.730778 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -612.636186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.636186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.693287 (E_RNA) where: Base-Base interactions energy: -445.908 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.004 local terms energy: -166.780667 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.620 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.162605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.162605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440887 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.043 local terms energy: -166.626468 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -597.161641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.161641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.510569 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.001 local terms energy: -166.237702 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.133814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.133814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.577700 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.156 local terms energy: -161.970182 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -578.822297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.822297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.316976 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.001 local terms energy: -151.684144 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.458 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -576.642706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.197269 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.575 local terms energy: -149.538223 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.285 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -578.647618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782764 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.008 local terms energy: -150.467621 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -53.303 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: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -559.598326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.598326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016147 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.002 local terms energy: -149.107032 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.477 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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -554.119166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.416017 (E_RNA) where: Base-Base interactions energy: -407.552 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.004 local terms energy: -146.860441 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -549.116259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.116259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.403244 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -151.317 Base-Backbone interact. energy: 0.173 local terms energy: -146.111258 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -48.270 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -619.330506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.330506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.442506 (E_RNA) where: Base-Base interactions energy: -456.897 where: short stacking energy: -176.448 Base-Backbone interact. energy: -0.002 local terms energy: -162.543852 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.989 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -606.752251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.752251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979522 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.631 local terms energy: -166.684502 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -52.670 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -600.139009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.139009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664685 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.006 local terms energy: -162.788992 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -587.928701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.977111 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.000 local terms energy: -150.425008 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -582.870303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984193 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.002 local terms energy: -151.399280 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -573.963998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.963998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254465 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.023 local terms energy: -148.380914 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -49.047 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -563.386331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.386331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.499533 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.003 local terms energy: -139.156946 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -562.373207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.373207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833570 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.003 local terms energy: -152.416325 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -48.857 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -537.770844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.770844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.711427 (E_RNA) where: Base-Base interactions energy: -406.551 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.156 local terms energy: -132.003896 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -544.392882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.392882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.679639 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.008 local terms energy: -131.519616 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -614.728879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.728879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.850143 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.000 local terms energy: -171.841230 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -600.657425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001746 (E_RNA) where: Base-Base interactions energy: -447.947 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.001 local terms energy: -153.054260 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -598.793525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.092436 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.000 local terms energy: -159.652872 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.225 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -594.754474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.003064 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.000 local terms energy: -153.782809 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.930 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: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -580.887424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.887424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088224 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -160.276 Base-Backbone interact. energy: 1.209 local terms energy: -157.945580 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -587.635823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.635823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779268 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.007 local terms energy: -163.328487 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -567.957102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451354 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.010 local terms energy: -135.636771 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -560.101629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.418748 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.878 local terms energy: -135.873387 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -552.016598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.016598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.102716 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.035 local terms energy: -133.105797 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -524.831779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.831779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.113838 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.172 local terms energy: -125.423305 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -46.305 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: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -606.505326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.505326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.989633 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.017 local terms energy: -167.871703 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -605.215661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.215661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.429033 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.004 local terms energy: -162.089312 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.924 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: 279 Temperature: 1.000000 Total energy: -596.347497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511187 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.001 local terms energy: -167.551517 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.942 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: 279 Temperature: 1.050000 Total energy: -590.711582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.711582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957616 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.050 local terms energy: -160.098359 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -47.520 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: 279 Temperature: 1.100000 Total energy: -584.407144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.635604 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.180 local terms energy: -148.724993 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -575.592129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898960 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.672 local terms energy: -144.699945 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -568.577475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940746 (E_RNA) where: Base-Base interactions energy: -421.425 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.019 local terms energy: -147.496614 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -556.177314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.177314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368865 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.407 local terms energy: -141.008209 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -554.627670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826379 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.002 local terms energy: -139.898235 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -545.158411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729581 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.001 local terms energy: -147.500432 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -601.950721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.111454 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.000 local terms energy: -167.431439 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -598.397666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.397666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557822 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.280 local terms energy: -164.423725 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -595.136738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.136738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686057 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.002 local terms energy: -156.084667 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -48.084 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -592.693677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067016 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.000 local terms energy: -168.511893 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.696 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -582.503929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688946 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.004 local terms energy: -162.325439 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -590.668416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.668416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.934681 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.041 local terms energy: -161.395187 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -568.803343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.254787 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.424 local terms energy: -157.898919 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -556.197424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.197424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713676 (E_RNA) where: Base-Base interactions energy: -414.722 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.013 local terms energy: -141.979142 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -45.609 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -561.347021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.347021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.756757 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.001 local terms energy: -144.559710 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -46.627 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -542.894094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.894094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.386546 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.046 local terms energy: -139.798926 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -609.229759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.229759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.406406 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.000 local terms energy: -169.377215 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -601.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.284832 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.241 local terms energy: -164.298938 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -50.813 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -596.344472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.344472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.613027 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.244 local terms energy: -155.089978 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -51.424 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -594.872515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.328545 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.001 local terms energy: -159.772259 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -580.614900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832731 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.003 local terms energy: -147.795038 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -569.284767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372941 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.001 local terms energy: -143.585611 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -574.835492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.835492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306264 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.362 local terms energy: -151.911005 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.006 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -555.565431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.565431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961975 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -155.127 Base-Backbone interact. energy: 0.462 local terms energy: -143.678580 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -559.832379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.832379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.219512 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.003 local terms energy: -143.306066 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -522.222197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.222197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.432182 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.070 local terms energy: -118.670037 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -612.246731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.246731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.456614 (E_RNA) where: Base-Base interactions energy: -446.168 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.156 local terms energy: -166.132842 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -605.226846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.226846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366494 (E_RNA) where: Base-Base interactions energy: -439.022 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.000 local terms energy: -166.344498 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.905 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -610.257595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.257595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.302314 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.042 local terms energy: -169.748799 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.495 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -592.880452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.078067 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.005 local terms energy: -150.467371 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -587.041639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276055 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.006 local terms energy: -147.374351 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.234 (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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -570.537537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971492 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.076 local terms energy: -148.486342 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -44.320 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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -566.354653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541992 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -162.845 Base-Backbone interact. energy: 0.733 local terms energy: -142.733927 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -566.289157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.289157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529481 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.002 local terms energy: -144.508483 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -536.779899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.779899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070498 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.002 local terms energy: -142.234915 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -549.212614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.212614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.566433 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.219 local terms energy: -146.946466 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -621.096338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.096338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.288665 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.212 local terms energy: -174.587889 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -52.206 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: 283 Temperature: 0.950000 Total energy: -607.250068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.482021 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.004 local terms energy: -162.077419 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -601.040636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.040636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.329637 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.041 local terms energy: -165.860338 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -51.277 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -591.895211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137740 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.002 local terms energy: -153.167031 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -576.764868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.764868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050656 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.001 local terms energy: -151.644174 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -563.862144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.303439 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.002 local terms energy: -147.566810 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -559.398252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.794366 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.022 local terms energy: -141.723192 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -48.023 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: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -559.431668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.431668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551359 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.001 local terms energy: -138.798937 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -48.579 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: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -544.984991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.984991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.225850 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -148.200 Base-Backbone interact. energy: -0.036 local terms energy: -139.577175 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -45.726 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -559.046890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.046890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.443008 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.008 local terms energy: -148.022307 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -614.100180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.100180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.245584 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.001 local terms energy: -174.469824 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -50.314 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: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -602.563807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.563807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749382 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.125 local terms energy: -168.675979 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -593.214807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.214807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.807770 (E_RNA) where: Base-Base interactions energy: -428.509 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.000 local terms energy: -165.463895 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -590.564104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.761417 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.001 local terms energy: -155.343428 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -577.295713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.295713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549111 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.012 local terms energy: -142.913175 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -577.811275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294937 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.001 local terms energy: -148.826605 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -47.045 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -556.195220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.195220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.688869 (E_RNA) where: Base-Base interactions energy: -405.860 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.005 local terms energy: -150.823186 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -554.418276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.418276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.970047 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.001 local terms energy: -143.264634 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -45.741 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: 284 Temperature: 1.300000 Total energy: -558.185279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.185279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575481 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.303 local terms energy: -143.484031 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -539.133674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.133674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.521362 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.211 local terms energy: -137.323167 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -611.959693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.959693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.988485 (E_RNA) where: Base-Base interactions energy: -448.581 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.001 local terms energy: -163.406310 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -611.216062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.216062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.340377 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -173.456 Base-Backbone interact. energy: 0.400 local terms energy: -173.923025 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -51.599 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -582.163129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.163129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298403 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.149 local terms energy: -153.983659 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -591.755359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.270876 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.043 local terms energy: -150.865510 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -587.015059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.015059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.282249 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.000 local terms energy: -159.472501 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -583.964172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.162368 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.243 local terms energy: -155.059401 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.995 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -569.967202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503612 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.002 local terms energy: -150.422298 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -48.140 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: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -560.859111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.859111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254812 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.166 local terms energy: -157.049210 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -555.106276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.106276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574487 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.239 local terms energy: -144.564176 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -553.092015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.448771 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.001 local terms energy: -142.120817 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -610.110258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.110258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.627134 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.000 local terms energy: -165.703837 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -51.894 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: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -610.429353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.429353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681338 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.002 local terms energy: -175.298441 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -598.458003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.862844 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.001 local terms energy: -152.607382 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -52.310 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -582.198758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.198758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.476077 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.000 local terms energy: -151.308206 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -582.551938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.551938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813166 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.021 local terms energy: -152.851789 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -570.855796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.401172 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.002 local terms energy: -155.002010 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.704 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: 286 Temperature: 1.200000 Total energy: -578.732125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.732125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.085072 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.001 local terms energy: -154.911048 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.921 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: 286 Temperature: 1.250000 Total energy: -545.637722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.637722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377820 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.004 local terms energy: -141.619081 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -553.623033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.826675 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.001 local terms energy: -141.982738 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.445 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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -531.287390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.287390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.715245 (E_RNA) where: Base-Base interactions energy: -399.712 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.003 local terms energy: -132.000154 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -615.775940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.775940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.027165 (E_RNA) where: Base-Base interactions energy: -450.663 where: short stacking energy: -175.598 Base-Backbone interact. energy: -0.002 local terms energy: -165.362452 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.958 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: 287 Temperature: 0.950000 Total energy: -601.711081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.711081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820346 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.002 local terms energy: -166.235971 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -594.216272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460526 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.001 local terms energy: -152.233085 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -584.490034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.490034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.855630 (E_RNA) where: Base-Base interactions energy: -430.345 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.003 local terms energy: -154.507886 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -591.208680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303781 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.575 local terms energy: -158.218600 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -585.627304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.627304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151561 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.001 local terms energy: -165.944739 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -569.008298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.404348 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.005 local terms energy: -148.614907 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -48.606 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: 287 Temperature: 1.250000 Total energy: -563.085240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.085240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.288550 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.001 local terms energy: -149.174913 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -546.751960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.018006 (E_RNA) where: Base-Base interactions energy: -412.543 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.006 local terms energy: -134.469357 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -542.218296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.218296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.787122 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.227 local terms energy: -134.035792 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -607.194772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.194772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.271835 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.002 local terms energy: -164.011211 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -598.938334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.938334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065027 (E_RNA) where: Base-Base interactions energy: -443.515 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.001 local terms energy: -155.549131 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -592.794912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.794912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.033705 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.002 local terms energy: -164.381802 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.799 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -593.817518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962124 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -163.853004 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -51.466 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -581.968249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.085391 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.000 local terms energy: -147.432042 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -50.114 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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -586.942443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.942443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198353 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.001 local terms energy: -151.654063 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -565.653729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979147 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.044 local terms energy: -142.253339 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -567.354572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678224 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.282 local terms energy: -142.907533 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -548.837509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.837509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.312646 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.002 local terms energy: -141.573254 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -545.121141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131436 (E_RNA) where: Base-Base interactions energy: -399.125 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.001 local terms energy: -147.005466 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -606.708676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.708676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.015984 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.000 local terms energy: -163.419985 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -604.127697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351958 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.043 local terms energy: -162.498184 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -595.109039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.109039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.417763 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.001 local terms energy: -162.282884 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -588.361017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.950935 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.013 local terms energy: -154.503722 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -582.929748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.296817 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.165 local terms energy: -156.296716 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -576.992290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542847 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.000 local terms energy: -151.640287 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -569.651237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.651237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988641 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.053 local terms energy: -152.475874 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -569.500605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.500605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.720097 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.003 local terms energy: -146.672093 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -554.175561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.384991 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.007 local terms energy: -143.011410 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -49.264 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -552.898154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586805 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.047 local terms energy: -148.222110 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -608.101654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.101654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.300790 (E_RNA) where: Base-Base interactions energy: -443.033 where: short stacking energy: -175.688 Base-Backbone interact. energy: -0.001 local terms energy: -165.266914 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -52.205 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: 290 Temperature: 0.950000 Total energy: -597.873406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.981677 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.003 local terms energy: -161.303892 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -51.042 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -601.859306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.091890 (E_RNA) where: Base-Base interactions energy: -442.552 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.000 local terms energy: -159.540044 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -581.880264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.880264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105014 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.086 local terms energy: -150.843154 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -582.699767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965265 (E_RNA) where: Base-Base interactions energy: -425.725 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.009 local terms energy: -157.231252 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -584.081628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.150045 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.000 local terms energy: -149.351166 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -571.093268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.093268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440511 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.001 local terms energy: -147.273643 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -48.752 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: 290 Temperature: 1.250000 Total energy: -559.714209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.714209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332129 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.008 local terms energy: -146.445745 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -556.140380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.140380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.632386 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.001 local terms energy: -138.788657 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -47.977 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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -537.418273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.418273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.580862 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.005 local terms energy: -133.015152 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -47.994 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: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -604.363146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.913380 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.005 local terms energy: -172.012997 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -603.530966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.530966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.927062 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.044 local terms energy: -167.553109 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -51.478 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -589.503056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.503056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.657533 (E_RNA) where: Base-Base interactions energy: -430.721 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.001 local terms energy: -158.935581 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -48.757 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -583.387965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468917 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.044 local terms energy: -147.507019 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -588.762951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.762951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885112 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.007 local terms energy: -167.294641 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -581.257487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.647884 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.000 local terms energy: -159.196946 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -573.082093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267988 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.001 local terms energy: -148.729021 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -562.510405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.979578 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.002 local terms energy: -147.476631 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.551 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: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -547.199193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.199193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729905 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.001 local terms energy: -141.450027 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -46.207 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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -550.533552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.533552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.940361 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.043 local terms energy: -142.723925 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.113369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.113369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.480823 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.000 local terms energy: -171.315453 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -592.203701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.203701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443625 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.002 local terms energy: -166.947738 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -597.984709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.984709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310440 (E_RNA) where: Base-Base interactions energy: -449.060 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.002 local terms energy: -152.585641 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -583.875686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227152 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.010 local terms energy: -153.387074 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -577.411601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.411601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.781174 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.002 local terms energy: -150.119428 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.516 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: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -566.328356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996546 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.244 local terms energy: -144.675668 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.101613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.101613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465442 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.001 local terms energy: -151.715659 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -566.806892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.806892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056206 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.156 local terms energy: -145.421998 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -49.004 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: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -562.981947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.981947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.377949 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.000 local terms energy: -149.068002 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -534.093902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.032012 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.001 local terms energy: -127.641879 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -609.231108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.231108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.443541 (E_RNA) where: Base-Base interactions energy: -449.930 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.216 local terms energy: -159.827180 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -607.507198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.507198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.645753 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.009 local terms energy: -165.379549 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -593.157863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.210321 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.240 local terms energy: -151.731834 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -593.192575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.192575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.279854 (E_RNA) where: Base-Base interactions energy: -438.739 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.001 local terms energy: -154.540038 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -581.756153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.894864 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.004 local terms energy: -155.473687 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -564.207347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.207347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377091 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.026 local terms energy: -141.434976 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -574.827951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.134782 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.008 local terms energy: -153.284510 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -47.727 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -565.380900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.141003 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.006 local terms energy: -141.512519 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -544.720908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.649286 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.002 local terms energy: -144.159428 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.420 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -537.342809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.342809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.778912 (E_RNA) where: Base-Base interactions energy: -398.338 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.009 local terms energy: -140.450809 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -606.254708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.254708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.441228 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.000 local terms energy: -170.492991 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.037 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: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -602.203283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382238 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.007 local terms energy: -158.783722 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -612.100022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.100022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.426372 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.002 local terms energy: -172.845082 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.815 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -590.122667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.122667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.445726 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.000 local terms energy: -162.752571 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -577.116125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.254118 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.001 local terms energy: -154.930244 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.883 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -581.479890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.479890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.599150 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.004 local terms energy: -150.782000 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.756 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: 294 Temperature: 1.200000 Total energy: -569.661374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906390 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.001 local terms energy: -143.131804 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -570.840525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.840525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.430752 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.164 local terms energy: -153.275397 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -548.748606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.748606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.232343 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.082 local terms energy: -148.215732 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -555.327520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.327520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564955 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.291 local terms energy: -145.465523 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -611.215057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.215057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.297921 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.002 local terms energy: -170.027537 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -52.629 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -603.943897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.943897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261384 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.003 local terms energy: -170.675440 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -599.880634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085249 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.734 local terms energy: -168.174610 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -596.747076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.747076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.786944 (E_RNA) where: Base-Base interactions energy: -446.413 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.002 local terms energy: -150.786228 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -582.905532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192445 (E_RNA) where: Base-Base interactions energy: -421.730 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.289 local terms energy: -161.173523 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -576.650985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.650985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.038498 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.009 local terms energy: -161.169860 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.825 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: 295 Temperature: 1.200000 Total energy: -568.765520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.765520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.001317 (E_RNA) where: Base-Base interactions energy: -431.679 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.001 local terms energy: -137.322054 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -561.193655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.193655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287343 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -153.373 Base-Backbone interact. energy: 0.029 local terms energy: -147.759354 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -559.208562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.208562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885655 (E_RNA) where: Base-Base interactions energy: -420.712 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.002 local terms energy: -139.171551 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -546.724682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.724682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.033830 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.001 local terms energy: -148.654925 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -611.485678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.485678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697239 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.002 local terms energy: -171.398821 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.905 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: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -608.522064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.522064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644389 (E_RNA) where: Base-Base interactions energy: -446.738 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.002 local terms energy: -161.903970 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.211 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -592.408823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967604 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.001 local terms energy: -150.201056 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -592.415996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.415996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501952 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.002 local terms energy: -162.266680 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -587.973433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.973433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.016922 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.001 local terms energy: -158.681881 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -49.326 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -580.195652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447356 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -166.280 Base-Backbone interact. energy: 0.750 local terms energy: -148.704060 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -51.124 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -561.080736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.571626 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.009 local terms energy: -130.027873 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -49.477 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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -561.325879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.325879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514594 (E_RNA) where: Base-Base interactions energy: -412.932 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.169 local terms energy: -148.413585 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -48.346 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: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -544.671308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049586 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.004 local terms energy: -143.998293 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -45.697 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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -563.598814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.913322 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.006 local terms energy: -152.750541 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -49.316 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -615.959656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.959656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.050736 (E_RNA) where: Base-Base interactions energy: -448.061 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.043 local terms energy: -167.946487 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -52.513 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -606.059341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.059341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.327797 (E_RNA) where: Base-Base interactions energy: -442.134 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.043 local terms energy: -164.624764 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -603.763138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.763138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.004757 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.333 local terms energy: -170.360111 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.242 (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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -590.034392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.034392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191406 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.001 local terms energy: -154.924455 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.184 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -584.345986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.345986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629220 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.230 local terms energy: -148.028363 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -561.848483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.848483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.316335 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.007 local terms energy: -138.322462 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -574.224503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451524 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.001 local terms energy: -146.928233 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -46.696 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: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -567.783185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.007960 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.001 local terms energy: -146.471110 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -539.590912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.590912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.098078 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.002 local terms energy: -136.294785 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -555.920800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.920800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.594373 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.000 local terms energy: -139.473269 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -50.460 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -610.130401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.130401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.181411 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.042 local terms energy: -165.073920 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -604.955627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.955627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.074072 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.003 local terms energy: -160.805653 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -603.250427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448745 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.000 local terms energy: -167.752923 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.009 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: 298 Temperature: 1.050000 Total energy: -589.811468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.811468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165560 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.183 local terms energy: -160.423987 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -585.677048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.677048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507642 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.001 local terms energy: -161.317980 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -567.522175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.522175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861500 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.003 local terms energy: -139.067693 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -567.279096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886558 (E_RNA) where: Base-Base interactions energy: -425.339 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.001 local terms energy: -142.546803 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -47.525 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -564.948196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.948196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.472357 (E_RNA) where: Base-Base interactions energy: -412.430 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.763 local terms energy: -152.279476 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -556.360482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.568499 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.001 local terms energy: -144.533796 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -46.597 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -545.176822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.176822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.442193 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.008 local terms energy: -138.486919 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -606.263072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.263072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.415040 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.002 local terms energy: -168.656072 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -597.577434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.635040 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.289 local terms energy: -156.683504 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -597.314990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366300 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.042 local terms energy: -161.173669 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -48.597 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -591.482780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.482780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605526 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.004 local terms energy: -158.959346 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -588.257172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.402634 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.002 local terms energy: -154.753202 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.195 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: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -581.341037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.674741 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.001 local terms energy: -157.269590 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -564.742981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.742981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.054767 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.004 local terms energy: -140.120773 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -559.233484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510010 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.001 local terms energy: -135.119053 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -49.971 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -564.267990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.711404 (E_RNA) where: Base-Base interactions energy: -415.586 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.001 local terms energy: -149.124887 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -49.232 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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -540.750364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.639025 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.578 local terms energy: -133.586876 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -603.112015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246805 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.001 local terms energy: -160.117694 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -605.665748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.891263 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.002 local terms energy: -168.784798 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -52.372 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -586.152589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.392363 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.003 local terms energy: -154.786890 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -587.017271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.462530 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.041 local terms energy: -161.878759 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.769 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -587.735635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.873633 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.008 local terms energy: -158.524771 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.276 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -573.728687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455568 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.507425 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -567.572071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.572071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.698473 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.316 local terms energy: -144.745561 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -556.978955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.978955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177935 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.001 local terms energy: -137.109397 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.199 (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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -542.232735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.232735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.660352 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.002 local terms energy: -140.955927 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -565.127521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.127521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321032 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.001 local terms energy: -153.526360 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -50.395 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -605.512173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749811 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.001 local terms energy: -161.469437 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -48.223 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -598.892112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.892112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.248807 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.006 local terms energy: -165.061053 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -593.045488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.045488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395459 (E_RNA) where: Base-Base interactions energy: -444.481 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.002 local terms energy: -148.912365 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -47.338 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: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -592.935598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.935598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265157 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.001 local terms energy: -154.095731 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.148 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: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -578.469503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.469503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705649 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.011 local terms energy: -146.747348 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -47.320 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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -591.004614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054172 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.001 local terms energy: -151.675213 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -47.652 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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -560.951820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.951820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.474775 (E_RNA) where: Base-Base interactions energy: -416.787 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.001 local terms energy: -144.686050 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -48.180 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -575.453994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787004 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.002 local terms energy: -152.883487 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -540.191775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.191775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.875764 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.004 local terms energy: -137.955901 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -559.385213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.385213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496308 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.122 local terms energy: -141.267935 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -50.643 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.825291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.825291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.074047 (E_RNA) where: Base-Base interactions energy: -442.713 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.290 local terms energy: -164.759355 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -596.077003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370446 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.022 local terms energy: -161.658300 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.909 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -596.306308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590731 (E_RNA) where: Base-Base interactions energy: -445.822 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.003 local terms energy: -151.299890 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -589.940145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675396 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.002 local terms energy: -157.646303 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -598.351344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.589937 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.000 local terms energy: -161.781698 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.291 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: 302 Temperature: 1.150000 Total energy: -567.325246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.325246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.739185 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.362 local terms energy: -150.080856 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -574.051976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271009 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.001 local terms energy: -155.553620 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -566.666813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961714 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.001 local terms energy: -140.307664 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -47.905 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -553.599415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.599415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.372271 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.013 local terms energy: -138.755410 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.150 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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -548.497403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.497403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.090976 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.001 local terms energy: -138.465600 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -616.895827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.895827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.065831 (E_RNA) where: Base-Base interactions energy: -451.540 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.002 local terms energy: -165.524310 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -595.418878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618381 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.238 local terms energy: -163.291863 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.324 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -595.314090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.314090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674042 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.240 local terms energy: -157.648486 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.783 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: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -601.786777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.786777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.022875 (E_RNA) where: Base-Base interactions energy: -448.637 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.043 local terms energy: -153.342888 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.941 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -589.082766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.082766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438281 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.122 local terms energy: -157.609248 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.356 (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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -571.996824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204200 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.001 local terms energy: -151.993571 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.131 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: 303 Temperature: 1.200000 Total energy: -566.744697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.238700 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.001 local terms energy: -142.604442 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -578.937243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.937243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144932 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.301 local terms energy: -150.425275 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -50.156 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -551.883661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.883661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.199089 (E_RNA) where: Base-Base interactions energy: -410.888 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.636 local terms energy: -140.674768 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -48.234 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -542.931025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.931025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361423 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.001 local terms energy: -135.203352 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -48.329 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -612.640078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.640078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.718917 (E_RNA) where: Base-Base interactions energy: -452.306 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.001 local terms energy: -160.605613 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -601.857360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.857360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.339505 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.124 local terms energy: -164.933299 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -601.426629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.426629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565850 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.003 local terms energy: -161.437269 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -589.280463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.280463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469112 (E_RNA) where: Base-Base interactions energy: -445.791 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.280 local terms energy: -143.397252 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.478 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -584.769938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970662 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.001 local terms energy: -145.820351 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -47.613 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -570.039088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142383 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.002 local terms energy: -148.094205 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -578.825326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.825326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220101 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.290 local terms energy: -156.255693 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -46.647 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: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -562.576804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037569 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.001 local terms energy: -147.990208 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -558.521664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.023644 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.055 local terms energy: -141.434031 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -543.662320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.662320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829154 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.002 local terms energy: -136.446457 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -608.007598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.007598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.285518 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.010 local terms energy: -168.143923 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -603.127553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.127553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515097 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.004 local terms energy: -162.246405 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -594.536805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776372 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.004 local terms energy: -155.696700 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -601.725741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.152033 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.003 local terms energy: -163.438542 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -582.250368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447277 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.003 local terms energy: -148.139026 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -578.689939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.973187 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.164 local terms energy: -155.345812 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -568.819144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327492 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -162.470 Base-Backbone interact. energy: 0.879 local terms energy: -153.811845 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -561.667740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.005475 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.006 local terms energy: -141.716410 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -563.374446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.374446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565641 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.010 local terms energy: -155.117050 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -545.206100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.697459 (E_RNA) where: Base-Base interactions energy: -397.329 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.000 local terms energy: -148.367600 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -615.590822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.590822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.686079 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.001 local terms energy: -170.931656 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -608.530089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.530089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.650850 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.163 local terms energy: -168.354825 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -603.613125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.613125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.864378 (E_RNA) where: Base-Base interactions energy: -443.289 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.000 local terms energy: -160.575184 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.841 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: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -585.495683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.728659 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.212 local terms energy: -151.371902 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.934 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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -589.013890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153557 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.122 local terms energy: -161.590586 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -586.436378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.436378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.601010 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.291 local terms energy: -150.199135 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -581.833799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.833799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140470 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.009 local terms energy: -154.078176 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.664 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -558.688586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.688586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775354 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.014 local terms energy: -150.586085 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -552.325275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489891 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.207 local terms energy: -138.469914 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -547.634949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.101568 (E_RNA) where: Base-Base interactions energy: -398.379 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.094 local terms energy: -149.628736 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.996 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: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -614.182931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.182931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.301410 (E_RNA) where: Base-Base interactions energy: -445.717 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.001 local terms energy: -169.199465 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -608.275710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.416730 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.000 local terms energy: -169.802158 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.699 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: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -605.951627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.951627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181053 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.001 local terms energy: -164.812406 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -582.095448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.095448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229126 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.025 local terms energy: -150.542031 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -588.879111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300166 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.576 local terms energy: -159.322552 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -575.400591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.400591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858973 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.197 local terms energy: -161.838778 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -576.029432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.029432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233085 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.002 local terms energy: -150.140808 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -561.498550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834387 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.052 local terms energy: -145.392461 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.104 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -559.204717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.833861 (E_RNA) where: Base-Base interactions energy: -405.135 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.002 local terms energy: -155.754758 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -534.559799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.559799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.255443 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.204 local terms energy: -140.188236 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -618.377774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.377774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.519100 (E_RNA) where: Base-Base interactions energy: -445.738 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.001 local terms energy: -172.780693 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -608.189928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400872 (E_RNA) where: Base-Base interactions energy: -439.342 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -169.058219 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.983 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -596.590805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820678 (E_RNA) where: Base-Base interactions energy: -441.664 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.001 local terms energy: -155.155328 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -581.442830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.262853 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.002 local terms energy: -157.358599 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.820 (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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -585.947710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.947710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.155582 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.001 local terms energy: -160.638267 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.171 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: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -577.365430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.365430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.914667 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.281 local terms energy: -161.849773 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -577.880482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.880482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970493 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.000 local terms energy: -154.708921 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -554.949391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.949391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.117768 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.050 local terms energy: -136.680668 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -551.774076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.774076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.009737 (E_RNA) where: Base-Base interactions energy: -416.959 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.002 local terms energy: -135.982620 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -538.707663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.707663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.149268 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -153.767 Base-Backbone interact. energy: 0.642 local terms energy: -136.413904 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -607.243256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.243256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.755005 (E_RNA) where: Base-Base interactions energy: -441.711 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.002 local terms energy: -166.042826 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -52.011 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: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -600.423089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.423089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.574470 (E_RNA) where: Base-Base interactions energy: -441.591 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.002 local terms energy: -158.981419 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.225 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: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -598.975572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113328 (E_RNA) where: Base-Base interactions energy: -439.524 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.000 local terms energy: -159.588974 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -48.345 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: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -590.660640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.660640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772942 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.001 local terms energy: -150.432767 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -580.200716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.200716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455025 (E_RNA) where: Base-Base interactions energy: -439.309 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.001 local terms energy: -141.145557 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -588.577137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.060086 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.000 local terms energy: -163.444410 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -51.829 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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -564.633328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.633328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.028606 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.002 local terms energy: -139.048827 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -565.662379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.662379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395035 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.006 local terms energy: -153.392956 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.475 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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -550.480319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828084 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.003 local terms energy: -133.460374 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -549.924338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667854 (E_RNA) where: Base-Base interactions energy: -390.960 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.026 local terms energy: -159.682077 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.592 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -613.536914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.536914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.708935 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.001 local terms energy: -171.795421 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -51.501 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: 310 Temperature: 0.950000 Total energy: -601.927289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.927289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.182052 (E_RNA) where: Base-Base interactions energy: -446.405 where: short stacking energy: -178.157 Base-Backbone interact. energy: -0.123 local terms energy: -155.654381 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -600.168994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.168994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.747374 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.003 local terms energy: -164.167769 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -50.500 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: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -599.007604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.230015 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.001 local terms energy: -158.789659 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -588.156316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.156316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825039 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.001 local terms energy: -153.623516 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -579.289066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.289066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670667 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.004 local terms energy: -151.196833 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.144 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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -570.241779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.241779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527070 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.219 local terms energy: -149.542763 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -48.468 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: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -560.710383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136226 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.023 local terms energy: -144.521460 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -560.663900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.663900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876556 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -156.845 Base-Backbone interact. energy: 0.196 local terms energy: -150.450761 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.600 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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -554.970864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.216294 (E_RNA) where: Base-Base interactions energy: -406.808 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.132 local terms energy: -148.275576 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -613.324249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.324249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.398414 (E_RNA) where: Base-Base interactions energy: -444.191 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.238 local terms energy: -168.969274 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -52.516 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -603.539385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.539385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747978 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.001 local terms energy: -162.512702 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -52.362 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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -599.148477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320182 (E_RNA) where: Base-Base interactions energy: -438.091 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.042 local terms energy: -161.337162 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -591.215430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.215430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.508926 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.004 local terms energy: -164.035354 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -597.043428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.180492 (E_RNA) where: Base-Base interactions energy: -442.726 where: short stacking energy: -175.640 Base-Backbone interact. energy: -0.042 local terms energy: -154.411952 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.633 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: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -584.951981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.951981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773088 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.017 local terms energy: -152.728102 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -564.388999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527981 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.002 local terms energy: -145.583648 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.079 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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -553.849904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.849904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062116 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.016 local terms energy: -149.272925 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.595 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -556.555360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.555360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.069607 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.018 local terms energy: -142.044371 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -553.890394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.890394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330820 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -165.347 Base-Backbone interact. energy: 0.039 local terms energy: -134.529484 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -614.193963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.193963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.474302 (E_RNA) where: Base-Base interactions energy: -455.999 where: short stacking energy: -176.779 Base-Backbone interact. energy: -0.001 local terms energy: -158.474734 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.915 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -608.429173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.429173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560813 (E_RNA) where: Base-Base interactions energy: -446.304 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.001 local terms energy: -162.255893 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -604.427129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.427129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.543073 (E_RNA) where: Base-Base interactions energy: -443.395 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.001 local terms energy: -161.146133 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.927 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: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -597.754254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.754254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.013151 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.330 local terms energy: -163.652369 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -585.904482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044087 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.050 local terms energy: -150.630991 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -581.009297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.009297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273820 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.002 local terms energy: -145.829678 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.564 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -569.048077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.048077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309327 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.003 local terms energy: -145.455060 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -559.154443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.154443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484045 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.011 local terms energy: -141.043536 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -551.697250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.697250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173453 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.003 local terms energy: -138.542199 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -557.363055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.363055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.586509 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.001 local terms energy: -143.511190 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -609.229671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.229671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.429495 (E_RNA) where: Base-Base interactions energy: -444.994 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.002 local terms energy: -164.433076 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -52.035 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -606.769413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.769413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.908691 (E_RNA) where: Base-Base interactions energy: -442.199 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.863 local terms energy: -163.846892 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -51.626 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -602.870229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205829 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.003 local terms energy: -165.175849 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -578.012942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565716 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.010 local terms energy: -149.542744 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.400 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: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -590.963159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.963159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367759 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.211 local terms energy: -157.373863 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -581.904967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.904967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027443 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.001 local terms energy: -148.514435 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.633 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: 313 Temperature: 1.200000 Total energy: -567.750592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.750592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820839 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.000 local terms energy: -151.549535 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -49.097 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -566.974311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193839 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.536 local terms energy: -144.265635 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -550.937217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.937217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468141 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.001 local terms energy: -142.658391 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -50.111 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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -551.018753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.018753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.606576 (E_RNA) where: Base-Base interactions energy: -399.615 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.125 local terms energy: -151.866018 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -608.741432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.741432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.008203 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.001 local terms energy: -170.564696 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.534 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -611.130407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.130407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396134 (E_RNA) where: Base-Base interactions energy: -447.539 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.003 local terms energy: -163.853587 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.832 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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -607.139937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.139937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.278796 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.000 local terms energy: -168.071514 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -596.614997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698952 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.282 local terms energy: -156.906826 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.927 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: 314 Temperature: 1.100000 Total energy: -591.297779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.297779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704060 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -170.580 Base-Backbone interact. energy: 0.107 local terms energy: -155.164336 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -578.784763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.784763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224551 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.616 local terms energy: -145.545952 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -571.768306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208327 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.001 local terms energy: -151.028125 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -574.844400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.056895 (E_RNA) where: Base-Base interactions energy: -421.598 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.296 local terms energy: -153.162806 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -551.474577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161587 (E_RNA) where: Base-Base interactions energy: -409.364 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.325 local terms energy: -142.472908 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -540.919231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.919231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369588 (E_RNA) where: Base-Base interactions energy: -394.957 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.005 local terms energy: -146.407714 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -609.698711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.698711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.840018 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.211 local terms energy: -166.897987 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -604.493367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.780937 (E_RNA) where: Base-Base interactions energy: -445.429 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.001 local terms energy: -159.350803 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -600.989233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.989233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151088 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.164 local terms energy: -166.674569 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -53.092 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -596.253764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.253764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536882 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.001 local terms energy: -165.248737 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -583.932535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191921 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.007 local terms energy: -157.879190 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -571.325834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751893 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.088 local terms energy: -146.671825 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -50.564 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -569.550711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.550711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.656793 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.001 local terms energy: -145.040418 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.066 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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -577.061147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187020 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -161.497 Base-Backbone interact. energy: 0.604 local terms energy: -150.469939 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -546.141449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.141449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.397774 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.001 local terms energy: -124.963135 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -561.239065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.239065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931822 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.003 local terms energy: -144.485778 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -48.025 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -609.203350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.203350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391049 (E_RNA) where: Base-Base interactions energy: -450.050 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.001 local terms energy: -159.339538 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.802 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -604.550845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.550845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786164 (E_RNA) where: Base-Base interactions energy: -444.530 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.000 local terms energy: -160.255771 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.147 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: 316 Temperature: 1.000000 Total energy: -595.863130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.863130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281396 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.001 local terms energy: -159.438628 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -600.991861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.991861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.021691 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.007 local terms energy: -168.909449 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -47.948 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: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -589.128575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.128575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636134 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.003 local terms energy: -155.789165 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -581.892095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213378 (E_RNA) where: Base-Base interactions energy: -426.452 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.587 local terms energy: -155.174114 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.860 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -575.184467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388185 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.013 local terms energy: -155.498679 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -565.457781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.457781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.948780 (E_RNA) where: Base-Base interactions energy: -417.004 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.244 local terms energy: -148.700834 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -48.685 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -549.801759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.801759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209644 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.253 local terms energy: -145.932728 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -535.140362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.140362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.125307 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.086 local terms energy: -139.720929 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -601.404992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.404992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785835 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.009 local terms energy: -158.027150 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.339 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -606.254344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.254344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461828 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.001 local terms energy: -164.721174 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -601.805187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.805187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038314 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.022 local terms energy: -168.546431 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -599.624715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.127352 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.003 local terms energy: -162.622499 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -591.295527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483724 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.004 local terms energy: -167.662272 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -51.381 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: 317 Temperature: 1.150000 Total energy: -581.243457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.243457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473125 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.243 local terms energy: -153.200934 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.780 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: 317 Temperature: 1.200000 Total energy: -568.458940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.458940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968626 (E_RNA) where: Base-Base interactions energy: -411.693 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.000 local terms energy: -157.275768 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -577.840108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048531 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -165.773 Base-Backbone interact. energy: 0.497 local terms energy: -151.432071 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -565.633597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.028817 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.005 local terms energy: -152.392552 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -533.854710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.854710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.084563 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.001 local terms energy: -131.851520 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -614.393223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.393223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.572909 (E_RNA) where: Base-Base interactions energy: -448.826 where: short stacking energy: -174.303 Base-Backbone interact. energy: -0.001 local terms energy: -165.745878 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -602.006381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.006381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166693 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.001 local terms energy: -163.508040 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -594.156917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316226 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.160 local terms energy: -154.272371 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.815 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -592.100540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543634 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -167.295 Base-Backbone interact. energy: 0.019 local terms energy: -159.654603 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.485 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -577.317040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000052 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.054 local terms energy: -150.219605 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -50.460 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -579.005394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.331062 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.017 local terms energy: -155.658303 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.004 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: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -576.126601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.126601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.304715 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.001 local terms energy: -158.515525 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -572.752294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.234406 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -164.829 Base-Backbone interact. energy: 0.133 local terms energy: -140.542433 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -555.737631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.737631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288619 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.000 local terms energy: -146.594678 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.665 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -546.830952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.830952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.060100 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.002 local terms energy: -132.367588 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -609.623314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.623314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.651930 (E_RNA) where: Base-Base interactions energy: -450.126 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.000 local terms energy: -159.525066 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -600.806121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.889791 (E_RNA) where: Base-Base interactions energy: -441.408 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.000 local terms energy: -159.481745 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -52.680 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -611.547453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.547453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.906121 (E_RNA) where: Base-Base interactions energy: -450.258 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.007 local terms energy: -161.641472 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -592.922203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.922203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.594122 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -165.623 Base-Backbone interact. energy: 0.516 local terms energy: -164.537971 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -582.104452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.104452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412666 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.280 local terms energy: -156.134240 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -587.728100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.898082 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.599 local terms energy: -149.897420 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -568.244255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.589325 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.001 local terms energy: -146.183304 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.673 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -568.905414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.148910 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.156 local terms energy: -145.256437 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -46.928 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: 319 Temperature: 1.300000 Total energy: -568.900740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.900740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142095 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.001 local terms energy: -155.099465 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -556.201401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.610813 (E_RNA) where: Base-Base interactions energy: -411.332 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.005 local terms energy: -145.273411 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.327 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: 320 Temperature: 0.900000 Total energy: -613.745411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.745411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.871213 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.000 local terms energy: -174.091772 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -610.900797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.900797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.085489 (E_RNA) where: Base-Base interactions energy: -448.102 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.003 local terms energy: -162.981301 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -51.896 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -602.576372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.666922 (E_RNA) where: Base-Base interactions energy: -438.042 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.001 local terms energy: -164.623631 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -48.540 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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -600.137619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.645660 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.122 local terms energy: -166.015797 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -590.997320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.997320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.670971 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.192 local terms energy: -161.013332 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -575.217083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317911 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.127 local terms energy: -148.310282 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -574.767043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.767043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109468 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.019 local terms energy: -150.312224 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -562.725946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.230561 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.000 local terms energy: -146.189421 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -552.347939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816836 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.002 local terms energy: -141.148094 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -555.135848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.230808 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.419 local terms energy: -138.145064 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -47.573 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -615.928075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.928075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.007130 (E_RNA) where: Base-Base interactions energy: -449.575 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.158 local terms energy: -166.274061 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -52.511 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -607.390026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.668669 (E_RNA) where: Base-Base interactions energy: -443.197 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.002 local terms energy: -164.469729 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.303 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: 321 Temperature: 1.000000 Total energy: -591.023329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306635 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.280 local terms energy: -162.234465 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -600.859580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.934706 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.003 local terms energy: -165.760953 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -575.245594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.245594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.476951 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.054 local terms energy: -151.166147 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -579.546017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.917259 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.001 local terms energy: -153.902850 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -582.754351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.196488 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.009 local terms energy: -151.101248 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.474 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -554.007383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542754 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.002 local terms energy: -141.682729 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -547.912773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.912773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.566856 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.025 local terms energy: -142.380714 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -47.670 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -552.291670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.291670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.864432 (E_RNA) where: Base-Base interactions energy: -401.310 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.002 local terms energy: -151.926931 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -610.531907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.531907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.740457 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.157 local terms energy: -165.483772 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -602.409242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701647 (E_RNA) where: Base-Base interactions energy: -444.060 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.002 local terms energy: -158.639480 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -599.374102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.374102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.841157 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.002 local terms energy: -166.961580 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.599 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: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -590.028929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211365 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.001 local terms energy: -154.252167 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -580.561795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.561795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.904488 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.000 local terms energy: -152.057575 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -572.658078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126121 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.010 local terms energy: -158.150596 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -574.012541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.012541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300699 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.008 local terms energy: -146.288657 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -49.614 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -561.367765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.367765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.764854 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.295 local terms energy: -140.514009 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -563.360371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.360371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.666055 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.006 local terms energy: -140.086777 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -554.445485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.703735 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.244 local terms energy: -134.194529 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -50.477 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: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -610.879132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.879132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.040352 (E_RNA) where: Base-Base interactions energy: -449.376 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.001 local terms energy: -161.663576 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -51.718 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -612.013478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.013478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.136225 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.001 local terms energy: -167.681771 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -588.000358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.214923 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.002 local terms energy: -152.646819 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -607.445524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739797 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.001 local terms energy: -173.304358 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -51.644 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -590.644138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.644138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.145128 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.122 local terms energy: -159.692523 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.859 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -567.244629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461965 (E_RNA) where: Base-Base interactions energy: -424.117 where: short stacking energy: -166.690 Base-Backbone interact. energy: 0.066 local terms energy: -144.982332 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -578.165338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.165338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258178 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.021 local terms energy: -154.674880 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -557.940400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.940400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195536 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.002 local terms energy: -138.286895 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -549.507756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.507756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605263 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.001 local terms energy: -142.441068 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -551.409585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899481 (E_RNA) where: Base-Base interactions energy: -408.744 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.002 local terms energy: -143.152968 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -48.940 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -599.259538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.259538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354292 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.002 local terms energy: -159.878085 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.104 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -608.979592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.979592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.499567 (E_RNA) where: Base-Base interactions energy: -444.076 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.239 local terms energy: -165.185385 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -49.048 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -593.896568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.896568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.039409 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.238 local terms energy: -162.910936 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.843266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.866709 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.006 local terms energy: -155.913731 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.416 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -586.840377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.840377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059580 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.001 local terms energy: -155.175688 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -570.088912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.088912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359169 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.011 local terms energy: -152.435880 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -576.308432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.873251 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -162.949 Base-Backbone interact. energy: 1.267 local terms energy: -155.775537 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.686 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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -557.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.789654 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.008 local terms energy: -150.914689 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.746 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: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -565.633464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711639 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.001 local terms energy: -165.684323 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -543.185554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.185554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.546742 (E_RNA) where: Base-Base interactions energy: -401.440 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.009 local terms energy: -142.097811 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -601.402816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.402816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519701 (E_RNA) where: Base-Base interactions energy: -442.493 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.012 local terms energy: -159.014810 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -50.238 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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -609.101537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.260906 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.320 local terms energy: -169.624966 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -53.280 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -598.237375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.237375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559840 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.005 local terms energy: -159.203108 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -600.463712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.463712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.659276 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.293 local terms energy: -159.185773 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -48.590 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: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -591.021685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461304 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.003 local terms energy: -163.442774 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -573.537064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836352 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.003 local terms energy: -147.279010 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -570.323746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.323746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656841 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.001 local terms energy: -161.373725 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -556.919050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.919050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.239096 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.041 local terms energy: -137.887517 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -46.395 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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -559.881400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975403 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.188 local terms energy: -142.053034 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -50.967 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: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -538.717748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703525 (E_RNA) where: Base-Base interactions energy: -398.648 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.293 local terms energy: -140.762746 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -605.679793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.679793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.878325 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.000 local terms energy: -169.837401 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -608.014020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.014020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304820 (E_RNA) where: Base-Base interactions energy: -440.764 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.075 local terms energy: -167.466130 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -593.993196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.064499 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.003 local terms energy: -159.179679 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -592.255938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.255938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572190 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.002 local terms energy: -156.083530 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -49.655 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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -575.181466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.181466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.466588 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.016 local terms energy: -153.098599 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -575.622362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.622362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213052 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.003 local terms energy: -148.933223 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -570.705697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816297 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.000 local terms energy: -156.689262 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -562.293832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775502 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.094 local terms energy: -148.694822 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -546.580703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.821854 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.009 local terms energy: -138.672243 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -545.747445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.005180 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.009 local terms energy: -128.224511 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -612.230784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.230784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.678539 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.010 local terms energy: -175.476234 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -605.489128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.489128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.658985 (E_RNA) where: Base-Base interactions energy: -445.578 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.122 local terms energy: -159.958426 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -593.550603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.550603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674544 (E_RNA) where: Base-Base interactions energy: -442.362 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.001 local terms energy: -151.311368 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -591.083220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.083220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.349481 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.002 local terms energy: -151.891168 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.064 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -584.007825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191751 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.047 local terms energy: -153.018170 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -574.576511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.576511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.146948 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.001 local terms energy: -149.441532 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -565.890199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047128 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.015 local terms energy: -144.722089 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -566.472283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.472283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673949 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.007 local terms energy: -145.081830 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -552.305533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.305533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.945641 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.013 local terms energy: -138.510177 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -542.281904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.281904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.394157 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.001 local terms energy: -137.535773 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -46.384 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -609.549070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.549070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.847565 (E_RNA) where: Base-Base interactions energy: -441.150 where: short stacking energy: -164.498 Base-Backbone interact. energy: 0.975 local terms energy: -169.672935 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.848 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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -603.336524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.336524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.806956 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.001 local terms energy: -169.420129 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -598.012428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.012428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.246474 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.159 local terms energy: -160.300286 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -591.615331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022779 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.017 local terms energy: -158.073653 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -50.824 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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -575.495298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.495298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879570 (E_RNA) where: Base-Base interactions energy: -423.735 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.000 local terms energy: -152.144123 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -46.337 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -577.114281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404467 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.048 local terms energy: -149.790176 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.311 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: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -572.458481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.458481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603700 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.001 local terms energy: -148.933341 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -561.079412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.079412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.289203 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.006 local terms energy: -134.745418 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -47.928 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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -564.251768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324325 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.001 local terms energy: -146.697802 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -543.928626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.253375 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.001 local terms energy: -133.908391 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -609.997338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.997338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.040392 (E_RNA) where: Base-Base interactions energy: -450.161 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.003 local terms energy: -159.876454 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -52.538 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -605.099030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.134069 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.002 local terms energy: -166.434908 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -49.137 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: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -593.944558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174596 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.166 local terms energy: -162.320451 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -575.539371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801176 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.122 local terms energy: -144.612893 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -49.677 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -595.162264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.162264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.421833 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.005 local terms energy: -155.168852 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -587.700835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098397 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.001 local terms energy: -157.185111 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -569.189499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.189499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496128 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.002 local terms energy: -140.804262 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.427 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: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -564.918685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.527269 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.290 local terms energy: -147.936054 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -545.338950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867212 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.295 local terms energy: -126.313831 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -534.336036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.336036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.916142 (E_RNA) where: Base-Base interactions energy: -390.627 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.003 local terms energy: -144.286126 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -43.244 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: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.017975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.017975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.280394 (E_RNA) where: Base-Base interactions energy: -439.700 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.166 local terms energy: -166.414951 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -602.280624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337292 (E_RNA) where: Base-Base interactions energy: -447.481 where: short stacking energy: -177.197 Base-Backbone interact. energy: -0.006 local terms energy: -154.850144 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -593.985134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387828 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.001 local terms energy: -162.577401 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.155 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: 330 Temperature: 1.050000 Total energy: -592.134698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406469 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.001 local terms energy: -156.547382 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -588.552477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.770554 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.007 local terms energy: -158.836389 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -585.521568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839588 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.007 local terms energy: -150.255841 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -567.221265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.221265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536008 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.055 local terms energy: -148.111673 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -563.323510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.323510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515804 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.042 local terms energy: -131.753366 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -558.470702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.084406 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.286 local terms energy: -149.318138 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -545.184589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.184589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.828728 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.002 local terms energy: -138.779270 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -602.282619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.282619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483641 (E_RNA) where: Base-Base interactions energy: -443.540 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.001 local terms energy: -158.942636 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -603.399218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.498800 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.002 local terms energy: -161.596820 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -593.180147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.360866 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.001 local terms energy: -158.836544 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -580.547418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.006822 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.005 local terms energy: -149.534869 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.119 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: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -585.945748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.945748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.276505 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.001 local terms energy: -161.337787 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.334 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -565.684130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.684130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.051789 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.007 local terms energy: -147.125093 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -580.676626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.676626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848949 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.241 local terms energy: -161.556476 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -50.740 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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -572.397523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.516563 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.004 local terms energy: -156.732501 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.560 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: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -557.774594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371387 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.009 local terms energy: -148.080494 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -535.642263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.642263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.123600 (E_RNA) where: Base-Base interactions energy: -408.402 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.097 local terms energy: -127.624839 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -49.563 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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -607.632796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.632796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.752805 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.003 local terms energy: -159.711820 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -598.426594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.426594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661123 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.003 local terms energy: -161.823287 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.470 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: 332 Temperature: 1.000000 Total energy: -595.666236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.666236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706383 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.008 local terms energy: -154.525949 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.714 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -587.655905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.655905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838959 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.005 local terms energy: -160.679518 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.690 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -589.138967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.138967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412378 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.008 local terms energy: -153.581410 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.330 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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -562.363289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.363289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106139 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.007 local terms energy: -144.088780 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.041 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: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -577.066920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.066920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168040 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.004 local terms energy: -157.155571 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -51.880 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: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -549.685147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.685147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.193453 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.128 local terms energy: -137.915044 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -559.307435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.307435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.362016 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.002 local terms energy: -141.473330 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -542.962695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.962695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.229193 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.131 local terms energy: -136.843609 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -610.886634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.019863 (E_RNA) where: Base-Base interactions energy: -446.913 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.413 local terms energy: -163.693526 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -49.024 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -607.032411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.032411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.367538 (E_RNA) where: Base-Base interactions energy: -442.886 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.001 local terms energy: -164.481219 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -598.033962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.229803 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.007 local terms energy: -161.472393 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -593.983209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.133472 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.001 local terms energy: -158.198425 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.328 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -584.276723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.380491 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.018 local terms energy: -154.995832 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -564.714215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.077730 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.046 local terms energy: -149.208085 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -572.511929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.511929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670550 (E_RNA) where: Base-Base interactions energy: -422.238 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.123 local terms energy: -150.310189 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -558.327711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.327711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434546 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.003 local terms energy: -142.685676 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -547.041969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.163809 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.002 local terms energy: -142.512803 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -47.847 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -548.819214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.819214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019359 (E_RNA) where: Base-Base interactions energy: -410.606 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.002 local terms energy: -138.619586 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -605.876753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.923154 (E_RNA) where: Base-Base interactions energy: -439.267 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.001 local terms energy: -166.655457 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -52.732 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -609.988858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.988858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.139948 (E_RNA) where: Base-Base interactions energy: -441.988 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.323 local terms energy: -167.829340 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.497 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -593.958073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.958073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089360 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.241 local terms energy: -156.335254 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.115 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -596.224535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.224535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426604 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.002 local terms energy: -162.172233 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -581.466929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593204 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.005 local terms energy: -150.366730 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -575.314718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780440 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.265 local terms energy: -157.292479 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -48.569 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: 334 Temperature: 1.200000 Total energy: -561.885565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.885565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264169 (E_RNA) where: Base-Base interactions energy: -417.992 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.161 local terms energy: -144.110582 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -566.098412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.514564 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.000 local terms energy: -147.751266 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.340 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -567.968673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.968673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.340523 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.000 local terms energy: -150.250411 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -556.928736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.928736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183007 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -158.215 Base-Backbone interact. energy: 0.125 local terms energy: -141.560657 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -604.240719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.240719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431876 (E_RNA) where: Base-Base interactions energy: -438.150 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.003 local terms energy: -166.279240 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.709 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: 335 Temperature: 0.950000 Total energy: -599.796344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.106868 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.001 local terms energy: -160.576987 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -603.790682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941182 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.000 local terms energy: -166.094545 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -590.588470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.983257 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.000 local terms energy: -162.640365 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.059 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: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -584.601036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.601036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996785 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.002 local terms energy: -154.894317 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -572.654323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.654323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.008446 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.001 local terms energy: -156.500181 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -575.261406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.486506 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.017 local terms energy: -152.472887 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -556.697628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.697628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.718127 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.002 local terms energy: -143.902319 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -560.186353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.186353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259234 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.006 local terms energy: -139.921049 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -49.344 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -553.605727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.605727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.824276 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -160.630 Base-Backbone interact. energy: 1.705 local terms energy: -134.223583 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -609.451241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.451241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545683 (E_RNA) where: Base-Base interactions energy: -447.331 where: short stacking energy: -175.912 Base-Backbone interact. energy: -0.000 local terms energy: -162.214375 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -605.228158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.251504 (E_RNA) where: Base-Base interactions energy: -442.573 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.001 local terms energy: -162.677476 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.795 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -584.879082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254078 (E_RNA) where: Base-Base interactions energy: -426.785 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.001 local terms energy: -158.467563 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -588.861751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027126 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.015 local terms energy: -157.086811 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -588.007171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199050 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -163.992 Base-Backbone interact. energy: 1.930 local terms energy: -158.678033 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -51.061 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -574.972575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.972575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572372 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.001 local terms energy: -146.991158 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.417 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -567.574491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.574491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.795210 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.003 local terms energy: -151.738641 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -558.312444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.312444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.159468 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.003 local terms energy: -148.105365 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -44.943 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -553.342438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.342438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728782 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.008 local terms energy: -137.166622 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -547.678535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.678535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.101900 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.048 local terms energy: -149.274177 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.336 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -614.414547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.414547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.554540 (E_RNA) where: Base-Base interactions energy: -453.350 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.001 local terms energy: -161.203233 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -52.491 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: 337 Temperature: 0.950000 Total energy: -601.500450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812173 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.001 local terms energy: -161.922010 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.117 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -596.342721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.452433 (E_RNA) where: Base-Base interactions energy: -434.551 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.172 local terms energy: -161.729896 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -590.928281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.928281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141726 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.015 local terms energy: -155.557399 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.213 (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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -591.259945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498074 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.002 local terms energy: -160.460503 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -577.729658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.729658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.009303 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.042 local terms energy: -154.250441 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.783 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -571.239939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849310 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.002 local terms energy: -147.927617 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -560.008840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703612 (E_RNA) where: Base-Base interactions energy: -408.712 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.005 local terms energy: -151.986354 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -570.015314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.015314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510950 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -158.202 Base-Backbone interact. energy: 0.068 local terms energy: -153.949343 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -537.870299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.870299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.168743 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.003 local terms energy: -139.580977 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -606.916528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.916528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.145797 (E_RNA) where: Base-Base interactions energy: -448.101 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.007 local terms energy: -159.038263 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -602.739836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.739836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922175 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.002 local terms energy: -164.339118 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -595.009497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299392 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.486 local terms energy: -163.069566 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -589.901001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.901001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.280626 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.000 local terms energy: -162.207647 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.289 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -589.655632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172371 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.011 local terms energy: -154.405416 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -567.116302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.116302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.318220 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.001 local terms energy: -143.552355 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -44.879 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -565.607951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.607951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337385 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.006 local terms energy: -149.061775 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -556.888238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.888238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208470 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.044 local terms energy: -142.159277 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -48.523 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: 338 Temperature: 1.300000 Total energy: -560.190664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.190664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392216 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.712 local terms energy: -139.858358 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -45.218 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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -554.911981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.911981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.131908 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.005 local terms energy: -133.466616 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -47.860 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -619.110821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.110821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.396722 (E_RNA) where: Base-Base interactions energy: -449.158 where: short stacking energy: -175.560 Base-Backbone interact. energy: -0.000 local terms energy: -170.237929 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -618.717767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.717767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.829421 (E_RNA) where: Base-Base interactions energy: -447.946 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.001 local terms energy: -173.323519 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -602.868588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991237 (E_RNA) where: Base-Base interactions energy: -441.785 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.041 local terms energy: -162.802464 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -587.690680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.690680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017702 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.004 local terms energy: -156.957987 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -578.882723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.202837 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.035 local terms energy: -150.561976 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.765 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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -575.575566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060651 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.006 local terms energy: -152.133764 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -570.467567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.080230 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.068 local terms energy: -137.754802 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -554.278264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.412915 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.005 local terms energy: -140.535000 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.223 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: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -572.329330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.329330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920362 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.000 local terms energy: -157.280943 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -546.193163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.193163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490710 (E_RNA) where: Base-Base interactions energy: -412.571 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.017 local terms energy: -134.525609 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -611.681415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.681415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.799037 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.000 local terms energy: -167.443355 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -602.403682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.403682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647768 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.013 local terms energy: -160.484104 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.075 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -605.549601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.777944 (E_RNA) where: Base-Base interactions energy: -452.859 where: short stacking energy: -176.366 Base-Backbone interact. energy: -0.005 local terms energy: -152.914370 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -596.932296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.092687 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.579 local terms energy: -167.034396 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -575.259561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.259561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.444695 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.097 local terms energy: -154.792441 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -571.015897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280321 (E_RNA) where: Base-Base interactions energy: -421.123 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.156 local terms energy: -150.000598 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -579.727968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.727968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.027490 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -164.251 Base-Backbone interact. energy: 0.416 local terms energy: -149.631813 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -50.648 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -552.912566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.071438 (E_RNA) where: Base-Base interactions energy: -409.374 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.595 local terms energy: -143.102670 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -547.762734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.762734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.992747 (E_RNA) where: Base-Base interactions energy: -412.936 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.046 local terms energy: -135.010680 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -47.548 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: 340 Temperature: 1.350000 Total energy: -549.443393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.443393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.616914 (E_RNA) where: Base-Base interactions energy: -403.622 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.033 local terms energy: -145.961617 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -49.434 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: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -610.415458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.465050 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.006 local terms energy: -169.919114 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -48.516 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -600.531928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.757537 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.003 local terms energy: -159.370321 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -52.450 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -594.839844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923278 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.018 local terms energy: -160.943177 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -590.385628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473308 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.001 local terms energy: -164.211733 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -51.123 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: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -579.370251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.470815 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.004 local terms energy: -153.167769 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -49.768 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -582.761943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034048 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.001 local terms energy: -153.420787 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -562.486261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775609 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.044 local terms energy: -147.479048 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.902 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: 341 Temperature: 1.250000 Total energy: -547.250648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.250648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.486054 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.187 local terms energy: -139.084320 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -538.441115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.441115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035593 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.091 local terms energy: -135.722216 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -543.637168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.637168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.852173 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.004 local terms energy: -144.397745 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -46.374 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: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.737516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.737516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.803984 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.215 local terms energy: -164.201665 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -607.380585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.380585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.455899 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.003 local terms energy: -164.761853 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -597.274357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.483200 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.872324 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -594.578781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668507 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.001 local terms energy: -156.510133 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -585.098224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344600 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.002 local terms energy: -154.907231 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.784 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -577.336199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.336199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.535437 (E_RNA) where: Base-Base interactions energy: -428.972 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.007 local terms energy: -148.556918 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -47.277 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: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -568.300932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.766232 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.007 local terms energy: -143.273500 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -48.178 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -554.504838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.504838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.213412 (E_RNA) where: Base-Base interactions energy: -410.267 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.031 local terms energy: -144.915748 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -545.527463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883669 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.021 local terms energy: -141.858177 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -49.339 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: 342 Temperature: 1.350000 Total energy: -514.272263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.272263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.650952 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -142.472 Base-Backbone interact. energy: -0.009 local terms energy: -123.072372 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -606.877647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133147 (E_RNA) where: Base-Base interactions energy: -446.398 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.000 local terms energy: -160.734452 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.395 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: 343 Temperature: 0.950000 Total energy: -607.358518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.358518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582252 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.001 local terms energy: -164.875659 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -601.180958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.396215 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.291 local terms energy: -161.270593 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.428 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -584.662738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.662738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773419 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.011 local terms energy: -149.503453 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -49.954 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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -587.665685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.822209 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.001 local terms energy: -158.395069 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -573.250827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.250827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438215 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.002 local terms energy: -150.080331 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -568.832547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.247190 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.124 local terms energy: -151.678867 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.279 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: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -557.817833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492436 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.004 local terms energy: -142.483393 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -49.402 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -552.662250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.814560 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.018 local terms energy: -134.797192 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -46.908 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: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -543.981714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.981714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.538901 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.042 local terms energy: -136.548969 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -613.816781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.816781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.842648 (E_RNA) where: Base-Base interactions energy: -443.659 where: short stacking energy: -174.216 Base-Backbone interact. energy: -0.001 local terms energy: -170.183005 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -594.169878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448464 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.012 local terms energy: -157.849153 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -588.330255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.330255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462521 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.122 local terms energy: -159.055286 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -51.502 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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -587.483792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646270 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.001 local terms energy: -161.408284 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -587.012021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133297 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.003 local terms energy: -157.560247 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.592 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -577.541361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.541361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674365 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.001 local terms energy: -153.025275 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -558.124690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391854 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.006 local terms energy: -140.466466 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.465 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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -562.841620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.500018 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.156 local terms energy: -137.411032 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -555.970431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.970431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247446 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.004 local terms energy: -140.829456 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -46.739 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: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -535.481002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.481002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650137 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.023 local terms energy: -130.454596 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -613.136216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.136216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.214421 (E_RNA) where: Base-Base interactions energy: -448.992 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.008 local terms energy: -164.214708 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -609.887573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.887573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932857 (E_RNA) where: Base-Base interactions energy: -446.739 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.002 local terms energy: -163.191853 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -599.805376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.063131 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.006 local terms energy: -167.384501 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -52.487 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: 345 Temperature: 1.050000 Total energy: -590.294811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.294811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425676 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.001 local terms energy: -161.318889 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.749 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: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -578.484684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.651918 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.177 local terms energy: -151.461158 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -48.459 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: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -576.488524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830687 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.001 local terms energy: -147.201207 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -570.024630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182968 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.007 local terms energy: -142.178409 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -556.847387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.847387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989188 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.001 local terms energy: -141.860455 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -556.198315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.198315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.499074 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.001 local terms energy: -140.421791 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -539.301484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.301484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.999847 (E_RNA) where: Base-Base interactions energy: -409.212 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.008 local terms energy: -132.537778 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -611.820871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.820871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894036 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.001 local terms energy: -169.386735 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.541 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -597.228077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.228077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295886 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.001 local terms energy: -164.662519 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -51.183 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -592.825600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.825600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.051078 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.001 local terms energy: -161.324908 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -592.588017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.588017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976325 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.157 local terms energy: -152.910774 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -570.184199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.184199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.542791 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.042 local terms energy: -142.052897 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -585.108949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505309 (E_RNA) where: Base-Base interactions energy: -427.835 where: short stacking energy: -164.251 Base-Backbone interact. energy: 0.357 local terms energy: -158.027250 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.726 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: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -566.598359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906219 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.001 local terms energy: -150.213790 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -556.555666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.555666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104387 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.004 local terms energy: -143.814194 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -562.758074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.978377 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.001 local terms energy: -149.467571 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -46.865 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: 346 Temperature: 1.350000 Total energy: -550.823965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.823965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.269297 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.030 local terms energy: -137.227783 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -612.193151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.193151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.244162 (E_RNA) where: Base-Base interactions energy: -447.412 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.000 local terms energy: -164.831559 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -50.626 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: 347 Temperature: 0.950000 Total energy: -592.545701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001205 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -172.717 Base-Backbone interact. energy: 1.473 local terms energy: -154.536606 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -591.271219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.408525 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.014 local terms energy: -164.583344 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -52.525 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: 347 Temperature: 1.050000 Total energy: -589.443906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864363 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.001 local terms energy: -156.315179 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -573.131948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536950 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.002 local terms energy: -151.034632 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -571.085290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.085290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.223207 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.543 local terms energy: -145.039090 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.638 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -577.681338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.681338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.936953 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.024 local terms energy: -157.200009 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -562.774804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.774804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909156 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.001 local terms energy: -148.902722 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -46.584 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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -555.764440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.764440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895159 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.001 local terms energy: -145.664284 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.811 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: 347 Temperature: 1.350000 Total energy: -536.859967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.859967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.641730 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -149.974 Base-Backbone interact. energy: -0.002 local terms energy: -139.581143 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -608.783128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.783128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167511 (E_RNA) where: Base-Base interactions energy: -447.306 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.001 local terms energy: -161.860673 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.279 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: 348 Temperature: 0.950000 Total energy: -598.566725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.566725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.863891 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.023 local terms energy: -156.692089 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -45.925 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -599.258994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.581397 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.044 local terms energy: -162.531157 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -52.075 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -593.629871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.629871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985633 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.607 local terms energy: -159.282095 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -574.031130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.031130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481337 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.001 local terms energy: -156.261807 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -45.365 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -564.690997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.966370 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.126 local terms energy: -141.835836 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -47.467 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: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -576.340242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.565385 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.122 local terms energy: -155.615994 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -564.517621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.517621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.855077 (E_RNA) where: Base-Base interactions energy: -417.759 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.047 local terms energy: -147.048912 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.325 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -531.358267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.358267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.660429 (E_RNA) where: Base-Base interactions energy: -393.171 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.015 local terms energy: -138.475175 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -552.815078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.815078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.018191 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -147.717 Base-Backbone interact. energy: -0.041 local terms energy: -140.898970 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -607.708657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.708657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.773349 (E_RNA) where: Base-Base interactions energy: -449.129 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.001 local terms energy: -158.643164 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -595.097240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261541 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.005 local terms energy: -166.314068 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -52.279 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: 349 Temperature: 1.000000 Total energy: -587.322084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.322084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.417148 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.577 local terms energy: -154.465229 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -584.411398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.411398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.568250 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.000 local terms energy: -159.690220 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -48.448 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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -577.066306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.066306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160414 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.001 local terms energy: -143.294285 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -563.712217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.712217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.739548 (E_RNA) where: Base-Base interactions energy: -425.845 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.001 local terms energy: -137.997356 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -566.489776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.489776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987642 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.001 local terms energy: -153.166091 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -543.820911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.820911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.479089 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.015 local terms energy: -132.809307 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -554.051692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.051692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080259 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.158 local terms energy: -142.409810 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -555.993287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.993287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.573724 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.009 local terms energy: -149.676260 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.717 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: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -603.169029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.169029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516761 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.001 local terms energy: -157.156979 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.738 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: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -603.462936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629662 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.008 local terms energy: -157.871263 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -591.640128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.640128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.912897 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.635 local terms energy: -160.429796 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -602.036347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.235568 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.001 local terms energy: -157.910716 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -579.068877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.068877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.331901 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.042 local terms energy: -152.021107 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -564.968597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100579 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.006 local terms energy: -143.352314 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -49.657 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: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -552.191445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.191445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398247 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.011 local terms energy: -126.293974 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -562.483143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104802 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.006 local terms energy: -147.524622 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -542.821954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.821954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.214775 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -154.047 Base-Backbone interact. energy: 0.412 local terms energy: -132.961121 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -552.954913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.954913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.491247 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.001 local terms energy: -137.571106 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -48.068 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: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -609.994617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.994617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.136356 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.001 local terms energy: -165.879996 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.568 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: 351 Temperature: 0.950000 Total energy: -600.608214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.785730 (E_RNA) where: Base-Base interactions energy: -441.646 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.007 local terms energy: -159.132655 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.211 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: 351 Temperature: 1.000000 Total energy: -586.162901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342488 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.007 local terms energy: -150.846647 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -599.478283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.478283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806994 (E_RNA) where: Base-Base interactions energy: -444.180 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.157 local terms energy: -158.141736 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -589.762489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279460 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.157 local terms energy: -155.976740 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -556.947742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.947742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516496 (E_RNA) where: Base-Base interactions energy: -414.214 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.020 local terms energy: -143.282883 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -46.388 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: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -557.431860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.608412 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.062 local terms energy: -144.977628 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -565.232436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.232436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644746 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.339 local terms energy: -142.355717 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -556.945174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.945174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.256037 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.239 local terms energy: -131.971186 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -552.173213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.173213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.251413 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.003 local terms energy: -133.696206 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -46.282 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: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -617.112499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.112499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.211104 (E_RNA) where: Base-Base interactions energy: -451.872 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.041 local terms energy: -165.297514 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -603.504873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.504873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.855165 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.001 local terms energy: -162.928682 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -600.900037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.307035 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.004 local terms energy: -166.786859 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -586.438103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.438103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560511 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.004 local terms energy: -149.928559 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -592.394955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542888 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.045 local terms energy: -155.567164 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -574.310591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.310591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.493111 (E_RNA) where: Base-Base interactions energy: -429.743 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.002 local terms energy: -144.748290 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.424 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: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -585.187639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466038 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.043 local terms energy: -156.328821 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -47.474 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: 352 Temperature: 1.250000 Total energy: -555.490121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.490121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.757629 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.018 local terms energy: -153.834551 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -575.342139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510577 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.001 local terms energy: -146.242035 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -558.408362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.408362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.606727 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.003 local terms energy: -145.473155 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.838 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -602.871515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.871515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.034461 (E_RNA) where: Base-Base interactions energy: -445.494 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.007 local terms energy: -157.533717 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.194 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -612.523969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.542292 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.001 local terms energy: -168.540696 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.684 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -594.010218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.010218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.223902 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.631 local terms energy: -161.147647 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -592.291533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372830 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.002 local terms energy: -158.189246 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -587.983676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054309 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.001 local terms energy: -154.994476 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.478 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -567.907004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.189133 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.003 local terms energy: -142.921791 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -558.557473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.557473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.041457 (E_RNA) where: Base-Base interactions energy: -408.287 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.004 local terms energy: -150.751294 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -582.873787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069448 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.206 local terms energy: -158.335245 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -537.546222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.546222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.228004 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -151.774 Base-Backbone interact. energy: -0.003 local terms energy: -137.563687 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -559.600886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837182 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.166 local terms energy: -138.900557 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -48.811 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -611.118224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.118224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.278831 (E_RNA) where: Base-Base interactions energy: -451.044 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.001 local terms energy: -160.234203 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -52.059 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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -606.695774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.695774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849722 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.000 local terms energy: -164.031128 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.245 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -594.833678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.833678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098470 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -177.487 Base-Backbone interact. energy: -0.005 local terms energy: -151.811897 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.724 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: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -586.869578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.869578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.024471 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.006 local terms energy: -155.151199 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -576.075932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.266933 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -161.937 Base-Backbone interact. energy: 1.586 local terms energy: -154.122091 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -591.131668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253968 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -165.351 Base-Backbone interact. energy: 0.183 local terms energy: -162.225116 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -586.830583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965646 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.003 local terms energy: -157.855312 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.449 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -554.136991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.136991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965384 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.041 local terms energy: -147.315687 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -558.910643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.091180 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.122 local terms energy: -137.009205 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -50.523 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -540.653682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.350454 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.248 local terms energy: -146.003654 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -613.521955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.521955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.619881 (E_RNA) where: Base-Base interactions energy: -449.834 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.001 local terms energy: -163.785434 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -602.705778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.705778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130550 (E_RNA) where: Base-Base interactions energy: -444.109 where: short stacking energy: -176.009 Base-Backbone interact. energy: -0.000 local terms energy: -159.021293 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -602.052433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.052433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291208 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.000 local terms energy: -165.570790 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -599.939064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105601 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.005 local terms energy: -162.617084 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -49.473 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: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -582.787098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423278 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.282 local terms energy: -154.773091 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -578.515472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.515472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.952216 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -163.466 Base-Backbone interact. energy: 0.714 local terms energy: -156.678347 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.994 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: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -575.338697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.338697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.768935 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.001 local terms energy: -154.769479 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -556.862294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.313314 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -164.044 Base-Backbone interact. energy: 0.321 local terms energy: -135.914664 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -559.381605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242948 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.002 local terms energy: -151.892307 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -47.418 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: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -540.487172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.487172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.916366 (E_RNA) where: Base-Base interactions energy: -403.793 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.001 local terms energy: -139.054698 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.429 (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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -617.029304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.029304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.483715 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.002 local terms energy: -173.975579 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -599.168782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.168782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.496478 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.414 local terms energy: -156.348623 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -591.054850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.075090 (E_RNA) where: Base-Base interactions energy: -436.251 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.002 local terms energy: -155.109247 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -586.725619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.725619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.055989 (E_RNA) where: Base-Base interactions energy: -433.120 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.042 local terms energy: -153.893935 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -49.808 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: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -581.414288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.414288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.568349 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.001 local terms energy: -161.531324 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -578.926210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.166866 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.002 local terms energy: -153.686605 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -562.482440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.482440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083768 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.006 local terms energy: -148.941521 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -549.925052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.925052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.474792 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.001 local terms energy: -138.414657 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -46.548 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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -546.599004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.599004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.786396 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.003 local terms energy: -133.527813 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -45.705 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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -543.917819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.917819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101896 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -165.494 Base-Backbone interact. energy: 3.921 local terms energy: -125.595613 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -610.274608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.274608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.378708 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.001 local terms energy: -160.951106 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -607.950228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.950228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013993 (E_RNA) where: Base-Base interactions energy: -451.695 where: short stacking energy: -176.569 Base-Backbone interact. energy: -0.001 local terms energy: -156.617156 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -601.386017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.386017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578841 (E_RNA) where: Base-Base interactions energy: -438.450 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.003 local terms energy: -163.125446 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -602.474329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.474329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836450 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.981588 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -578.749085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.749085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040319 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.010 local terms energy: -142.265862 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -582.771764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.911665 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.003 local terms energy: -152.228230 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -574.845269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.845269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.083059 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.003 local terms energy: -151.051959 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -52.137 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: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -565.495044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.495044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.866014 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.157 local terms energy: -150.346877 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -46.920 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -548.114598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.252180 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.001 local terms energy: -133.710567 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -547.745690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.745690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.552185 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.010 local terms energy: -133.312349 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -597.880886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267495 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.041 local terms energy: -167.766127 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -602.544497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.544497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687583 (E_RNA) where: Base-Base interactions energy: -444.195 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -158.491806 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.772 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: 358 Temperature: 1.000000 Total energy: -599.113488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461224 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.001 local terms energy: -167.675310 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -594.901975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.901975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027496 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.005 local terms energy: -159.649421 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.270 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -586.141543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.141543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497680 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.672 local terms energy: -158.828473 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -567.548070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928326 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.003 local terms energy: -140.592720 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -48.542 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -564.493621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.493621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995186 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.015 local terms energy: -147.376446 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -49.548 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -568.030756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322630 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -157.484 Base-Backbone interact. energy: 1.801 local terms energy: -157.422424 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -51.404 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -546.003000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.003000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.623675 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.011 local terms energy: -131.178281 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -550.136356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327546 (E_RNA) where: Base-Base interactions energy: -409.091 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.090 local terms energy: -141.146706 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -46.352 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -613.499684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.499684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.661795 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -177.224 Base-Backbone interact. energy: -0.002 local terms energy: -168.124620 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -605.419724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.589584 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.001 local terms energy: -164.241844 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.622634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.622634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.793182 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.001 local terms energy: -155.453590 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -590.624292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.883100 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.000 local terms energy: -165.781741 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -585.352485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444338 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.002 local terms energy: -162.196430 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.931 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -575.887786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.887786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080299 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.007 local terms energy: -144.750188 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -48.724 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -569.774264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919907 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -160.593 Base-Backbone interact. energy: 3.266 local terms energy: -158.159137 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -535.440212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.440212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.867225 (E_RNA) where: Base-Base interactions energy: -397.690 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.577 local terms energy: -137.599984 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -555.266443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.266443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.707055 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.002 local terms energy: -137.532428 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -555.054813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301062 (E_RNA) where: Base-Base interactions energy: -412.210 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.001 local terms energy: -143.090146 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -605.840496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094655 (E_RNA) where: Base-Base interactions energy: -445.504 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.124 local terms energy: -160.466718 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.455 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -598.511385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.765894 (E_RNA) where: Base-Base interactions energy: -446.239 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.001 local terms energy: -152.525500 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -605.678859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.678859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.727757 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.017 local terms energy: -161.323668 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -591.846148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.182696 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.001 local terms energy: -165.682124 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -49.931 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: 360 Temperature: 1.100000 Total energy: -593.461880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.461880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.631223 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.574 local terms energy: -159.186615 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -578.266729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.466497 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.003 local terms energy: -149.215901 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.175 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -549.332262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.332262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.705444 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.263 local terms energy: -137.052483 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -45.330 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: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -559.006520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.553976 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -165.541 Base-Backbone interact. energy: 0.937 local terms energy: -142.620384 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -558.007790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.869102 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.017 local terms energy: -143.590199 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.711 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -543.478826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.125034 (E_RNA) where: Base-Base interactions energy: -401.367 where: short stacking energy: -149.488 Base-Backbone interact. energy: 1.412 local terms energy: -144.170407 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -610.656995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.656995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.429390 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.001 local terms energy: -166.410782 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -605.247921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.526080 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.000 local terms energy: -160.660896 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -594.293897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.369380 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.176 local terms energy: -157.914555 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -600.740066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.917498 (E_RNA) where: Base-Base interactions energy: -440.446 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.002 local terms energy: -160.469190 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -599.861939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986053 (E_RNA) where: Base-Base interactions energy: -441.769 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.488 local terms energy: -157.728665 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.143 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -572.934642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172600 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.000 local terms energy: -152.198892 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -45.749 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: 361 Temperature: 1.200000 Total energy: -547.158737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.158737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.518618 (E_RNA) where: Base-Base interactions energy: -399.319 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.033 local terms energy: -148.166349 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -561.164025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.164025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713470 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.173 local terms energy: -142.270597 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -49.922 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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -566.483362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.483362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849802 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.292 local terms energy: -147.063595 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -555.278995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.278995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.579780 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.003 local terms energy: -137.028616 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -45.511 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -603.976823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233424 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.002 local terms energy: -166.910371 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -601.568506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.568506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.951893 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.001 local terms energy: -168.288976 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -597.012952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377511 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.002 local terms energy: -167.721739 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -52.359 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: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -580.896800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.064403 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.014 local terms energy: -150.753813 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -588.136979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.136979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355528 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.042 local terms energy: -155.307612 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.889 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: 362 Temperature: 1.150000 Total energy: -589.112436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631059 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.290 local terms energy: -157.044511 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -569.737389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.051785 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.006 local terms energy: -139.957621 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -49.194 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -550.733403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.733403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.993730 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.301 local terms energy: -134.697680 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -550.477354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.477354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.009115 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.001 local terms energy: -146.753463 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -550.113115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.403169 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -159.458 Base-Backbone interact. energy: 0.346 local terms energy: -138.781196 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -47.517 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -604.800326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.800326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.995672 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -173.054 Base-Backbone interact. energy: 0.047 local terms energy: -162.340879 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.227 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -604.993681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229106 (E_RNA) where: Base-Base interactions energy: -444.670 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.000 local terms energy: -160.558332 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -602.071925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.071925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350223 (E_RNA) where: Base-Base interactions energy: -441.308 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.000 local terms energy: -161.041385 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -48.967 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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -591.163409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275124 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.001 local terms energy: -156.657561 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -577.461908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.461908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.143506 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.003 local terms energy: -161.401161 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -49.870 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -583.370372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808563 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.010 local terms energy: -156.867439 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -570.840619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.840619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.986399 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.007 local terms energy: -143.316950 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -567.472310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618565 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.088 local terms energy: -140.113578 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -50.752 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -528.015809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.015809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.367177 (E_RNA) where: Base-Base interactions energy: -402.644 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.085 local terms energy: -125.637772 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -542.196064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.196064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.002319 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.001 local terms energy: -133.568649 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -46.919 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: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -606.747251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.843661 (E_RNA) where: Base-Base interactions energy: -445.784 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.003 local terms energy: -161.056777 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -617.330472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.330472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.594926 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -174.015 Base-Backbone interact. energy: -0.001 local terms energy: -168.323025 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -50.764 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -594.765729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.765729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.046643 (E_RNA) where: Base-Base interactions energy: -433.313 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.001 local terms energy: -161.732133 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.354 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: 364 Temperature: 1.050000 Total energy: -589.543218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.811592 (E_RNA) where: Base-Base interactions energy: -445.977 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.278 local terms energy: -143.556633 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -589.845059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.845059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985366 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.002 local terms energy: -160.271368 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -571.836904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.836904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051575 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.049 local terms energy: -147.756584 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -577.399768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569253 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.017 local terms energy: -156.251195 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -571.494872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.657069 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.124 local terms energy: -148.017283 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -541.396543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.396543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.999335 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.016 local terms energy: -136.154500 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -43.834 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: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -521.888612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.888612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.659988 (E_RNA) where: Base-Base interactions energy: -378.946 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.016 local terms energy: -143.697920 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -607.184999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.184999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.440068 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.007 local terms energy: -162.926603 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -608.743936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.743936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.920703 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.002 local terms energy: -174.593088 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -599.025336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.237758 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.002 local terms energy: -168.634143 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -604.170864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.370911 (E_RNA) where: Base-Base interactions energy: -438.018 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.007 local terms energy: -166.346452 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -576.529471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790088 (E_RNA) where: Base-Base interactions energy: -441.932 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.001 local terms energy: -134.857109 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -564.377171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943832 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.000 local terms energy: -155.063618 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -577.488526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667986 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.213 local terms energy: -157.750303 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -564.248900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718222 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.022 local terms energy: -144.028510 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.485 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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -550.794478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.794478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.655507 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.003 local terms energy: -139.371075 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -45.892 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -522.691071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.691071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.055940 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.010 local terms energy: -119.865149 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -50.376 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: 366 Temperature: 0.900000 Total energy: -597.936804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.936804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992717 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.002 local terms energy: -154.435128 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -601.456438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.456438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.768331 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.001 local terms energy: -163.436869 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.541 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -608.083966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.273416 (E_RNA) where: Base-Base interactions energy: -446.518 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.002 local terms energy: -161.753423 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -52.029 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -588.631027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735390 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.008 local terms energy: -149.776954 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.833 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: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -578.954294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564395 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.003 local terms energy: -153.138337 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -563.616199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.616199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019893 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.001 local terms energy: -140.490857 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -45.576 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: 366 Temperature: 1.200000 Total energy: -571.072569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381569 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.240 local terms energy: -152.661056 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.309 (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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -567.067550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.248222 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.001 local terms energy: -139.633548 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.828 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -553.728029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.728029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.913926 (E_RNA) where: Base-Base interactions energy: -406.597 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.012 local terms energy: -147.305300 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -534.659619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.659619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.943867 (E_RNA) where: Base-Base interactions energy: -399.085 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.042 local terms energy: -135.816591 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -598.462781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.462781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554576 (E_RNA) where: Base-Base interactions energy: -451.115 where: short stacking energy: -176.278 Base-Backbone interact. energy: -0.044 local terms energy: -148.072638 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -602.640244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.640244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.257479 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.002 local terms energy: -161.231251 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.361 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: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -599.717361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.717361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804915 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.014 local terms energy: -160.967672 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -590.836751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.836751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073768 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.001 local terms energy: -157.374039 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.499 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: 367 Temperature: 1.100000 Total energy: -579.221309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.221309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732869 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.016 local terms energy: -153.996175 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.894 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -571.250815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695955 (E_RNA) where: Base-Base interactions energy: -423.319 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.007 local terms energy: -148.369079 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -571.071955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.071955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321868 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.001 local terms energy: -150.277263 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -567.896178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.896178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.225757 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.865 local terms energy: -155.570511 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -537.977240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508769 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.008 local terms energy: -131.994557 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -555.672725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.672725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206775 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.000 local terms energy: -144.319463 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -45.892 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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.541342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.541342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.634155 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.014 local terms energy: -166.050841 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -590.657993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766841 (E_RNA) where: Base-Base interactions energy: -437.707 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.002 local terms energy: -154.766412 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -592.705328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.705328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.886807 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.001 local terms energy: -157.476571 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -588.139929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.378844 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.295 local terms energy: -151.640798 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -50.224 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: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -581.940446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.940446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780212 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -171.937 Base-Backbone interact. energy: -0.043 local terms energy: -153.342458 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.674 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -573.108338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.108338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.652626 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.001 local terms energy: -151.752140 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -576.145586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.541053 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.028 local terms energy: -157.971274 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -567.288005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546887 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.000 local terms energy: -143.878652 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -553.161345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602126 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.023 local terms energy: -143.979688 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -543.021676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.021676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.312681 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.023 local terms energy: -134.990024 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -610.233925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.233925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.479860 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -172.911 Base-Backbone interact. energy: -0.007 local terms energy: -168.483706 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -610.354147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.354147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454959 (E_RNA) where: Base-Base interactions energy: -455.051 where: short stacking energy: -177.767 Base-Backbone interact. energy: -0.001 local terms energy: -155.402936 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.867 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: 369 Temperature: 1.000000 Total energy: -592.821481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006081 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.003 local terms energy: -157.555473 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -588.564357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934666 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.001 local terms energy: -162.390947 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -49.611 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -589.228371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.356855 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.041 local terms energy: -159.918290 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.991 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -574.345614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675540 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.012 local terms energy: -152.997112 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.987 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -566.812714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506555 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -164.443 Base-Backbone interact. energy: 0.139 local terms energy: -142.434015 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -570.338360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514854 (E_RNA) where: Base-Base interactions energy: -425.900 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.001 local terms energy: -144.613116 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -48.046 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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -551.148021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.148021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.471105 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.004 local terms energy: -131.300509 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -546.032462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.032462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.693233 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.009 local terms energy: -143.587106 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -603.552664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721978 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.006 local terms energy: -165.712106 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -608.984381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.984381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.055403 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.003 local terms energy: -162.945731 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -600.371790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.371790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.567047 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -167.570064 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -596.248006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372605 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.002 local terms energy: -164.362018 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -575.439889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.439889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.621602 (E_RNA) where: Base-Base interactions energy: -422.501 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.149 local terms energy: -152.972328 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -575.784265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236531 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.010 local terms energy: -153.390791 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -579.618207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780523 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.302 local terms energy: -149.670764 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.609 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -556.166730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.166730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.699293 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.006 local terms energy: -138.918632 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -555.909996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.909996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.523934 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.291 local terms energy: -154.063509 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -539.950863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.950863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.490396 (E_RNA) where: Base-Base interactions energy: -392.584 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.015 local terms energy: -148.891118 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 1.540 (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: 371 Temperature: 0.900000 Total energy: -613.199569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.199569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.306320 (E_RNA) where: Base-Base interactions energy: -448.193 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.002 local terms energy: -165.111181 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -605.282631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.282631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.337256 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.010 local terms energy: -162.722155 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -590.194164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.403901 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.001 local terms energy: -160.635531 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -593.879784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181358 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.006 local terms energy: -157.584752 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -574.705404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.705404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366934 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.001 local terms energy: -145.791353 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.487 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -585.429869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.969589 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.001 local terms energy: -166.833579 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -568.335452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696942 (E_RNA) where: Base-Base interactions energy: -419.358 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.018 local terms energy: -149.321440 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -561.344399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638021 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.000 local terms energy: -137.424654 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -542.850344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.850344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463110 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.241 local terms energy: -138.975546 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -47.584 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -548.154590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.154590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483606 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.006 local terms energy: -134.749944 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -48.585 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: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -605.279767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.519246 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.001 local terms energy: -166.218369 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.789045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.789045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.825806 (E_RNA) where: Base-Base interactions energy: -444.636 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.003 local terms energy: -159.186202 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.795 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -605.140708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.140708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.318125 (E_RNA) where: Base-Base interactions energy: -435.971 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.445 local terms energy: -168.902736 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -588.861581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.988453 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.281 local terms energy: -156.134104 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.906 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -592.323963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.323963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.703369 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.018 local terms energy: -156.559960 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -51.611 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: 372 Temperature: 1.150000 Total energy: -572.433614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.433614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.722858 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.000 local terms energy: -145.295473 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.838 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -575.114685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370810 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.007 local terms energy: -147.403878 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -559.702756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.702756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298839 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.001 local terms energy: -141.243566 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -545.776233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.776233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367918 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.011 local terms energy: -139.220547 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -48.145 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: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -533.378676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.378676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.771096 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.030 local terms energy: -135.151206 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.392 (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: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -603.094169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471275 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.293 local terms energy: -164.279186 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -608.266877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.266877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.698695 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -174.715 Base-Backbone interact. energy: -0.001 local terms energy: -167.547063 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -597.196804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.196804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533579 (E_RNA) where: Base-Base interactions energy: -439.828 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.001 local terms energy: -158.203644 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -589.513959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.513959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079208 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.334 local terms energy: -164.128623 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -51.439 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -581.665576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.665576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747414 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.013 local terms energy: -154.218486 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -584.642934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071227 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.002 local terms energy: -160.025538 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.827 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: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -576.089019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.411779 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.125 local terms energy: -139.933911 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -566.720979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276692 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.124 local terms energy: -152.991407 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.373 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: 373 Temperature: 1.300000 Total energy: -560.788630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.788630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.934057 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.002 local terms energy: -141.812605 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -532.305391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.305391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.028644 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.010 local terms energy: -136.141358 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -614.253721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.253721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.438844 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.001 local terms energy: -173.372432 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -49.981 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: 374 Temperature: 0.950000 Total energy: -598.144349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.144349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306608 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.004 local terms energy: -163.101015 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.875 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: 374 Temperature: 1.000000 Total energy: -600.962770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224582 (E_RNA) where: Base-Base interactions energy: -438.323 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -163.283206 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -591.969121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432200 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.007 local terms energy: -164.150962 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -585.396168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.610731 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.000 local terms energy: -156.667116 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.614 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -584.894290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170493 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.001 local terms energy: -153.167552 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.853 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -577.115630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.115630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497421 (E_RNA) where: Base-Base interactions energy: -424.817 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.001 local terms energy: -152.679167 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -571.307332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537275 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -160.538 Base-Backbone interact. energy: 0.051 local terms energy: -150.771557 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.618 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: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -562.775335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185346 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.008 local terms energy: -148.305450 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -48.346 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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -549.842107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575856 (E_RNA) where: Base-Base interactions energy: -415.650 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.004 local terms energy: -134.921806 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -618.640943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.640943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.808226 (E_RNA) where: Base-Base interactions energy: -450.268 where: short stacking energy: -175.268 Base-Backbone interact. energy: -0.001 local terms energy: -168.539487 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -611.750369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.750369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.950821 (E_RNA) where: Base-Base interactions energy: -441.899 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.003 local terms energy: -170.048160 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.860 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -598.285230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.739789 (E_RNA) where: Base-Base interactions energy: -441.415 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.001 local terms energy: -157.323760 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -48.404 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: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -597.582938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.127493 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.000 local terms energy: -155.914604 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -594.239365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.239365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410308 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.238 local terms energy: -165.294678 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -571.573591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.573591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849143 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.003 local terms energy: -141.724664 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -47.644 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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -576.341762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.341762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600211 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.003 local terms energy: -151.559063 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -560.369997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.369997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.886179 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.337 local terms energy: -146.079263 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -45.511 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -561.632448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.632448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.072717 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.004 local terms energy: -142.213466 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -555.607228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806327 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.001 local terms energy: -139.195725 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.001 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -611.704228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.704228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.023143 (E_RNA) where: Base-Base interactions energy: -445.684 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.238 local terms energy: -166.100523 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -604.408711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.408711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965904 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.001 local terms energy: -169.274589 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -51.088 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: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -604.694051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232391 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.002 local terms energy: -165.441928 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -51.908 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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -583.007430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730723 (E_RNA) where: Base-Base interactions energy: -426.871 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.149 local terms energy: -156.710612 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -571.344033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919792 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.004 local terms energy: -160.712936 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.031 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -567.264430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357860 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.005 local terms energy: -138.263021 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -568.102669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488931 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.001 local terms energy: -148.885170 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -565.590820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.590820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.693280 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.010 local terms energy: -144.582958 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.047 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -564.041254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.041254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232308 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.007 local terms energy: -144.579107 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -558.047541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.364079 (E_RNA) where: Base-Base interactions energy: -413.149 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.003 local terms energy: -145.237092 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -616.670907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.670907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830342 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.000 local terms energy: -169.802460 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -51.508 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -600.431746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.923260 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.000 local terms energy: -166.200820 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -593.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027527 (E_RNA) where: Base-Base interactions energy: -440.216 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.001 local terms energy: -153.811088 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -590.626867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875446 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.002 local terms energy: -154.170791 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -586.980382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241120 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.002 local terms energy: -145.912544 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.839564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282090 (E_RNA) where: Base-Base interactions energy: -429.452 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.003 local terms energy: -143.826977 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -47.926 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: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -563.258568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.639135 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.140 local terms energy: -137.511526 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -566.749107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.749107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032490 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.122 local terms energy: -148.664063 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -549.700841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.700841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.034284 (E_RNA) where: Base-Base interactions energy: -408.334 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.324 local terms energy: -141.375694 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -45.342 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -564.450370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.450370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.824884 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.007 local terms energy: -136.424754 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -607.148569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.148569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.214977 (E_RNA) where: Base-Base interactions energy: -443.979 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.041 local terms energy: -163.194799 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -609.800932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.800932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.087295 (E_RNA) where: Base-Base interactions energy: -445.461 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.000 local terms energy: -164.625817 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -52.811 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -597.354174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.354174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662926 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.001 local terms energy: -157.020039 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -585.769678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164311 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.004 local terms energy: -156.232853 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.912 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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -580.387932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.685506 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -166.847 Base-Backbone interact. energy: 0.081 local terms energy: -152.770714 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -574.689095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129649 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.008 local terms energy: -151.438897 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -564.848110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047923 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.042 local terms energy: -143.685030 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -46.022 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: 378 Temperature: 1.250000 Total energy: -543.395700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.395700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434732 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.589 local terms energy: -142.236748 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -47.510 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -563.225209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.225209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.479204 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.002 local terms energy: -145.165038 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -46.070 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -546.503422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.503422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.904882 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.004 local terms energy: -132.660273 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -10.490 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -609.892316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.892316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.993749 (E_RNA) where: Base-Base interactions energy: -451.239 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.003 local terms energy: -158.751083 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -52.180 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -599.870554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.870554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380203 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.001 local terms energy: -169.305235 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.911 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -600.276516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.276516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679038 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.001 local terms energy: -166.677765 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -48.758 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -583.773753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.773753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023516 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.001 local terms energy: -147.290446 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.384 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -586.688224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.120566 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -168.243 Base-Backbone interact. energy: 0.291 local terms energy: -153.340605 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -577.538829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714251 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.005 local terms energy: -151.451324 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -569.747947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.747947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.855266 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.001 local terms energy: -152.011450 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -562.724738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930756 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.003 local terms energy: -144.030323 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -50.070 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: 379 Temperature: 1.300000 Total energy: -522.079516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.079516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.530232 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.027 local terms energy: -131.722278 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -44.797 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -548.346039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.346039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.630202 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.023 local terms energy: -133.818404 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -602.411022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.685092 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.003 local terms energy: -167.004995 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -613.467014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.467014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.754936 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.002 local terms energy: -169.959134 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -594.083886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437473 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.001 local terms energy: -167.900170 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -584.466645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.466645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716925 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.003 local terms energy: -159.465305 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -49.670 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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -592.056518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.056518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304199 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.021 local terms energy: -151.885977 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -579.166270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.166270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.403150 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.001 local terms energy: -152.242676 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -578.430555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708513 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.001 local terms energy: -154.622237 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.252 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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -564.198357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331083 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.001 local terms energy: -144.178241 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -552.534948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.016100 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.019 local terms energy: -133.988025 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -516.446898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.446898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.665082 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.021 local terms energy: -129.720888 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -46.786 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -607.524076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681499 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.002 local terms energy: -169.185777 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -602.273940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.273940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560386 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.002 local terms energy: -166.017234 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.117 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.546674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.765237 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.294 local terms energy: -153.634276 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.635 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -593.715426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772618 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.001 local terms energy: -160.163412 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -579.421040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.421040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.858313 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.292 local terms energy: -146.946815 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -577.213652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.213652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.534100 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.006 local terms energy: -152.821075 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -570.395627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864821 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.007 local terms energy: -152.537971 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -575.957926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381289 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.002 local terms energy: -145.358490 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -552.353190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.353190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576599 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.029 local terms energy: -137.797498 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -537.127127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.610156 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.002 local terms energy: -141.291042 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -611.274742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.274742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.530108 (E_RNA) where: Base-Base interactions energy: -446.828 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.002 local terms energy: -164.700639 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -613.911089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.911089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.205412 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -175.626 Base-Backbone interact. energy: -0.001 local terms energy: -173.338460 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -605.156917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.156917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423456 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.000 local terms energy: -161.902504 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -591.709789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156199 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.001 local terms energy: -163.329609 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -577.458395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.664098 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.005 local terms energy: -147.412375 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.206 (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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -586.722404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979446 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.199 local terms energy: -156.162483 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -567.020502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.020502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534381 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.093 local terms energy: -144.462024 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.471 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: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -547.039803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.039803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.425578 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.129 local terms energy: -137.538856 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -46.331 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: 382 Temperature: 1.300000 Total energy: -562.993121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.993121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.395219 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.012 local terms energy: -141.941441 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.597 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -559.981174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.591805 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.158 local terms energy: -146.355870 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -614.196429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.196429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.286985 (E_RNA) where: Base-Base interactions energy: -448.081 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.001 local terms energy: -166.205275 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.316 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: 383 Temperature: 0.950000 Total energy: -600.298109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.429361 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.006 local terms energy: -167.107923 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -51.424 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: 383 Temperature: 1.000000 Total energy: -598.960884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293683 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.001 local terms energy: -166.785481 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -594.707571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.707571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993696 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.041 local terms energy: -159.671793 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.606 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -589.549393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095467 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.007 local terms energy: -164.342496 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.891 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -575.687713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.078464 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.033 local terms energy: -141.789182 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -564.353237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.736877 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.624 local terms energy: -138.517430 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.681 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -581.042909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.132220 (E_RNA) where: Base-Base interactions energy: -440.441 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.001 local terms energy: -140.690498 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -46.572 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -548.506075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.506075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734903 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.002 local terms energy: -138.203099 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -539.545695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.545695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.107350 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.157 local terms energy: -131.699773 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -607.457319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.780400 (E_RNA) where: Base-Base interactions energy: -441.874 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.000 local terms energy: -165.905705 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -607.414097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.414097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.634082 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.003 local terms energy: -167.117474 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -609.632823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.632823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.803898 (E_RNA) where: Base-Base interactions energy: -444.152 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.002 local terms energy: -165.649290 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -593.016119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262144 (E_RNA) where: Base-Base interactions energy: -433.527 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.004 local terms energy: -159.730491 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.584 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -586.171154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546264 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.000 local terms energy: -156.022469 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -582.459396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.459396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042983 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.000 local terms energy: -156.909328 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -565.443615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497045 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.002 local terms energy: -137.708864 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -561.549250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.549250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.891733 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.025 local terms energy: -150.803014 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -543.073854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298005 (E_RNA) where: Base-Base interactions energy: -405.203 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.001 local terms energy: -138.093621 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -538.888775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.888775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.692303 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.105 local terms energy: -140.397208 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -609.613104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.613104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.701983 (E_RNA) where: Base-Base interactions energy: -444.680 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -165.020919 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.301 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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -598.690339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.690339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869333 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.001 local terms energy: -160.477555 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -597.231325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.231325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.569327 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.002 local terms energy: -158.865765 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -585.141183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.371190 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -162.862 Base-Backbone interact. energy: 0.329 local terms energy: -156.039290 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.323 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: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -584.852202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.852202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.304060 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.003 local terms energy: -160.878964 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -583.942194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160051 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.001 local terms energy: -151.535807 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -580.662593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.662593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.059599 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.001 local terms energy: -150.217897 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.314 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: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -559.887196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.887196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.085561 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.157 local terms energy: -150.169819 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -556.152012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.152012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831960 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.694 local terms energy: -143.643653 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -562.388996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.497432 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.008 local terms energy: -139.600561 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -46.497 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -617.720325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.720325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.836256 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.004 local terms energy: -174.908856 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -601.861685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.035776 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.005 local terms energy: -167.246692 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -605.397035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.397035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.647688 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.003 local terms energy: -169.538387 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -49.060 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: 386 Temperature: 1.050000 Total energy: -604.313057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.313057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437558 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.006 local terms energy: -162.333479 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -579.907648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119725 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.001 local terms energy: -143.484467 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -571.627551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.911731 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.285 local terms energy: -151.074323 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -586.789231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.789231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.955808 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.001 local terms energy: -152.264358 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -49.399 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: 386 Temperature: 1.250000 Total energy: -564.155683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.516163 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -147.529852 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -559.774956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.774956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.499757 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.173 local terms energy: -151.554305 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -556.510243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.510243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.496316 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.124 local terms energy: -144.834306 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -609.811985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.811985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.853774 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.002 local terms energy: -167.822538 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -601.493506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.493506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.712621 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.001 local terms energy: -167.557933 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.004 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: 387 Temperature: 1.000000 Total energy: -599.033145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.033145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213586 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.001 local terms energy: -166.368079 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -51.959 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: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -590.864731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083983 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.005 local terms energy: -162.889734 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -47.810 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -587.380536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708177 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.001 local terms energy: -160.880256 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.171 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -590.449822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.944355 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -154.529749 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.707 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -571.107852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404749 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.027 local terms energy: -153.983193 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -558.737641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.737641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861902 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.001 local terms energy: -138.688278 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -551.387347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.387347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930227 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.065 local terms energy: -144.277779 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -536.287683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.877180 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -151.063 Base-Backbone interact. energy: -0.006 local terms energy: -139.043679 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -47.993 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -609.689466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.689466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962551 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.002 local terms energy: -169.441531 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -603.334767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.334767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493541 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.005 local terms energy: -165.520541 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -50.538 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: 388 Temperature: 1.000000 Total energy: -599.296057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493493 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.000 local terms energy: -158.482372 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -589.871336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650721 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.004 local terms energy: -158.560567 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -51.823 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -596.869774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.869774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.128976 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.000 local terms energy: -163.542062 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.912 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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -580.289692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.479746 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.239 local terms energy: -152.707762 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.857 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -573.806223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969707 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.001 local terms energy: -148.541809 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -563.743180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033719 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.003 local terms energy: -148.253850 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -47.206 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -546.781716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753033 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.008 local terms energy: -144.348149 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -546.430977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.430977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864236 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.004 local terms energy: -137.893841 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -610.318287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.318287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.490567 (E_RNA) where: Base-Base interactions energy: -446.332 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.001 local terms energy: -164.158003 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -51.344 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: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -599.252638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.374595 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.303 local terms energy: -158.147825 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -593.851059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.851059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241305 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.002 local terms energy: -161.604660 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -603.266379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.266379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696658 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.000 local terms energy: -170.457262 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -52.570 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: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -583.859819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.859819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.389051 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.000 local terms energy: -154.759556 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -574.981182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098345 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.041 local terms energy: -151.344922 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -574.949025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.949025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260018 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.001 local terms energy: -155.639901 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -571.689321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.689321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149263 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.042 local terms energy: -142.437901 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -49.451 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -561.113230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.113230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.562502 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.001 local terms energy: -142.351352 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -48.371 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -542.267802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.657272 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.051 local terms energy: -135.443137 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -605.503370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.503370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820248 (E_RNA) where: Base-Base interactions energy: -440.391 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.001 local terms energy: -165.427388 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -595.253580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.462953 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.002 local terms energy: -153.710506 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.009 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: 390 Temperature: 1.000000 Total energy: -588.234387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.234387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590404 (E_RNA) where: Base-Base interactions energy: -433.973 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.249 local terms energy: -154.368357 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -589.143821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664640 (E_RNA) where: Base-Base interactions energy: -429.098 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -160.565715 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -50.519 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: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -595.971607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199699 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.289 local terms energy: -164.048423 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -586.229108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674570 (E_RNA) where: Base-Base interactions energy: -425.433 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.001 local terms energy: -161.241032 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -577.997252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397313 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.002 local terms energy: -161.543760 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -577.104007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316834 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.001 local terms energy: -159.142437 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -559.283702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.283702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.365731 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.010 local terms energy: -147.980544 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -555.026088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.026088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.776957 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.124 local terms energy: -144.216212 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -616.582378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.582378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.667611 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.001 local terms energy: -167.609039 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -605.285011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.327410 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.008 local terms energy: -166.380651 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -600.069184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.069184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348802 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.257 local terms energy: -168.011462 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -604.855366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937313 (E_RNA) where: Base-Base interactions energy: -446.794 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.001 local terms energy: -158.142269 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.796 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -588.750457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.750457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922930 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.001 local terms energy: -161.858641 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -593.051527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.051527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140715 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.001 local terms energy: -162.449758 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -570.487388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.487388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812679 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.001 local terms energy: -148.391179 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -562.049903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746037 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.005 local terms energy: -151.061217 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -558.441199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.441199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.612921 (E_RNA) where: Base-Base interactions energy: -434.522 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.006 local terms energy: -126.484600 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -548.522031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.522031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184470 (E_RNA) where: Base-Base interactions energy: -408.732 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.162 local terms energy: -140.290782 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -46.791 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -605.112083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.112083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.240787 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.001 local terms energy: -162.717702 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -604.276296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648328 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.002 local terms energy: -163.398497 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -595.367358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.581701 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.044 local terms energy: -154.198829 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -52.117 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: 392 Temperature: 1.050000 Total energy: -589.476715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573508 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.041 local terms energy: -162.532512 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -589.745689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.745689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985630 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.573616 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -51.208 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -591.498032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888747 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.123 local terms energy: -161.022712 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.588 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: 392 Temperature: 1.200000 Total energy: -572.094092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.094092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301148 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.068 local terms energy: -150.386993 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -560.594243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.882398 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.039 local terms energy: -144.453836 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -49.490 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: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -567.071073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.301205 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.032 local terms energy: -148.539622 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -50.955 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -542.923716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.923716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.539632 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.006 local terms energy: -138.895948 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -605.832347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.832347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972904 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.002 local terms energy: -162.647684 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -601.740588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.987578 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.000 local terms energy: -163.669220 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -593.343945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.343945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608356 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.001 local terms energy: -153.942000 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -585.171607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.171607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.372133 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.000 local terms energy: -149.548797 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.814 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -591.520248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.832507 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.001 local terms energy: -162.477384 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.038 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -583.088776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.246371 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.002 local terms energy: -154.996674 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -558.070938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.070938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.278979 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.004 local terms energy: -143.820650 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -572.397109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.733491 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.002 local terms energy: -150.536820 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -48.352 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -547.284093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.284093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.985399 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.004 local terms energy: -142.905351 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -549.068329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.628156 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.004 local terms energy: -140.362482 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -596.849426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.849426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.995145 (E_RNA) where: Base-Base interactions energy: -446.252 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.008 local terms energy: -150.735439 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.935 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -600.992250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.992250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562821 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.297 local terms energy: -160.416571 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -595.015799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130135 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.076 local terms energy: -162.700972 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -47.924 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -591.895720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.020658 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.001 local terms energy: -156.443931 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -580.750793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980181 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.002 local terms energy: -146.850840 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -566.473235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.473235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.248462 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.013 local terms energy: -155.275065 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -576.966249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296730 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.001 local terms energy: -151.296669 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -549.830565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.263726 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.001 local terms energy: -133.243221 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -554.895988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.895988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450919 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.001 local terms energy: -148.613464 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -554.992503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972008 (E_RNA) where: Base-Base interactions energy: -404.223 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.007 local terms energy: -151.741848 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.397694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.397694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.623290 (E_RNA) where: Base-Base interactions energy: -448.222 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.003 local terms energy: -161.398790 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -606.013030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.013030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.219234 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.000 local terms energy: -164.035991 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -595.162571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.162571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424334 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.002 local terms energy: -156.827127 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -598.437833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.437833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.743389 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.122 local terms energy: -162.847416 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.023 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -583.494924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838102 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.011 local terms energy: -161.559349 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -579.190916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.190916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.783144 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.032 local terms energy: -160.939675 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -567.545639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.545639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860444 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.001 local terms energy: -147.670655 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -24.799 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: 2.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -568.280485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.280485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507353 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.280 local terms energy: -138.522227 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.906 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: 395 Temperature: 1.300000 Total energy: -543.096713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.096713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.444368 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.125 local terms energy: -128.996433 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -547.846669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.846669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.362569 (E_RNA) where: Base-Base interactions energy: -403.454 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.001 local terms energy: -144.907704 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -47.793 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: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -603.326447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.326447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.552329 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -178.821 Base-Backbone interact. energy: -0.001 local terms energy: -149.884061 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -605.745585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192203 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.002 local terms energy: -163.184221 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -48.572 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -598.701059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.701059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843068 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.004 local terms energy: -160.184287 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -51.115 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: 396 Temperature: 1.050000 Total energy: -600.030617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.030617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232158 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.005 local terms energy: -159.910294 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -581.043170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.043170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203126 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.283 local terms energy: -151.374987 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -46.879 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: 396 Temperature: 1.150000 Total energy: -578.988281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.988281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311173 (E_RNA) where: Base-Base interactions energy: -427.228 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.003 local terms energy: -152.080100 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -563.154542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.154542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.784083 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.002 local terms energy: -148.694034 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -554.339709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.339709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084527 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.001 local terms energy: -139.835232 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -558.986471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.986471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469306 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -163.906 Base-Backbone interact. energy: 0.089 local terms energy: -145.374117 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -50.110 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -524.388813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.388813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.349291 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.307 local terms energy: -129.568014 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -44.857 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: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -605.627134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.627134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.064330 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.003 local terms energy: -164.766305 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -52.440 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -612.366306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.366306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.437003 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.001 local terms energy: -171.281194 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -596.394528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.394528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685098 (E_RNA) where: Base-Base interactions energy: -435.376 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.005 local terms energy: -161.303892 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.026 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -588.131753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299730 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.006 local terms energy: -160.143289 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -595.105868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.105868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531752 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.001 local terms energy: -157.677576 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.821 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: 397 Temperature: 1.150000 Total energy: -570.592785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.592785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736165 (E_RNA) where: Base-Base interactions energy: -413.877 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.001 local terms energy: -156.858083 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -577.309182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600523 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.238 local terms energy: -152.485401 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.281 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -570.222167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.552934 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.002 local terms energy: -154.918121 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -552.844077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252129 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.247 local terms energy: -153.335176 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -538.122383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.122383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.519061 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.248 local terms energy: -133.369535 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -50.444 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -606.106248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.106248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.436251 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.041 local terms energy: -165.236563 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -597.572086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.572086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884335 (E_RNA) where: Base-Base interactions energy: -440.193 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.001 local terms energy: -157.690390 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.481 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -599.497359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.497359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714169 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.002 local terms energy: -166.385601 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -589.200907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347793 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.001 local terms energy: -153.236855 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.510 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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -585.996174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.358580 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -162.425 Base-Backbone interact. energy: 0.172 local terms energy: -157.064300 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.444 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -564.752068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.752068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.128907 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.013 local terms energy: -142.482842 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -570.316034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.316034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645740 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.002 local terms energy: -144.275236 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -571.141119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.141119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203673 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.003 local terms energy: -154.687002 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.046 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -549.991174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.172379 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -155.875 Base-Backbone interact. energy: 0.165 local terms energy: -134.412026 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -49.948 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -544.954506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.954506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096103 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.414 local terms energy: -125.917579 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -614.415963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.415963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.600741 (E_RNA) where: Base-Base interactions energy: -445.236 where: short stacking energy: -172.624 Base-Backbone interact. energy: -0.001 local terms energy: -169.390629 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -604.959741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.959741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137750 (E_RNA) where: Base-Base interactions energy: -446.184 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.007 local terms energy: -158.945808 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.724 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: 399 Temperature: 1.000000 Total energy: -592.388358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.388358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532175 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -166.402 Base-Backbone interact. energy: 0.252 local terms energy: -159.126092 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -594.363723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.363723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565747 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.000 local terms energy: -160.722225 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.659 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -578.094525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.094525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438440 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.024 local terms energy: -150.212260 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -553.763430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.763430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.585904 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.126 local terms energy: -142.329258 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -561.237748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.237748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521399 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.001 local terms energy: -144.980023 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -570.614124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.614124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067363 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.006 local terms energy: -149.269196 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.759 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -548.240410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.240410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138685 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.005 local terms energy: -130.550935 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -533.556169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.556169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.072637 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.069 local terms energy: -126.038551 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.279 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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -618.090128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.090128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.137038 (E_RNA) where: Base-Base interactions energy: -452.334 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.003 local terms energy: -165.799675 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -605.604485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.604485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913526 (E_RNA) where: Base-Base interactions energy: -448.185 where: short stacking energy: -173.585 Base-Backbone interact. energy: -0.002 local terms energy: -160.685297 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.958 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -596.218259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.218259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386486 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.003 local terms energy: -155.379036 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.846 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -593.897908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.498522 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.021 local terms energy: -157.600276 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -575.433639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.433639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.755788 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.016 local terms energy: -151.782326 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -600.602997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736632 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.000 local terms energy: -164.078246 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -572.254290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.254290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674612 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.001 local terms energy: -144.265256 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -46.728 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -548.911100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.911100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492212 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.001 local terms energy: -140.490799 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -556.279050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.279050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662551 (E_RNA) where: Base-Base interactions energy: -411.877 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.019 local terms energy: -144.766739 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -539.693481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.693481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.846100 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.002 local terms energy: -136.550220 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -604.944697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.944697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.207115 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.001 local terms energy: -164.513192 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -608.992821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.992821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.406343 (E_RNA) where: Base-Base interactions energy: -441.769 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.002 local terms energy: -167.636055 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -598.944188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.944188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.582072 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.000 local terms energy: -164.231864 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -588.220566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527995 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.022 local terms energy: -157.982792 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -48.494 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: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -579.833407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186921 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.001 local terms energy: -149.407340 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -582.594418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.824975 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.003 local terms energy: -150.439628 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -582.190573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.190573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571713 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.001 local terms energy: -153.549937 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -562.652480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095534 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -157.657 Base-Backbone interact. energy: 0.456 local terms energy: -143.503409 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.181 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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -538.002119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.458053 (E_RNA) where: Base-Base interactions energy: -396.548 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.002 local terms energy: -141.907556 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.212 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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -530.407490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.407490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.700921 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.003 local terms energy: -139.824695 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -602.638554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.638554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.735146 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.041 local terms energy: -165.440768 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -601.923978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.923978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964930 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.046 local terms energy: -161.225260 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.496 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -604.361021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.361021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.752946 (E_RNA) where: Base-Base interactions energy: -446.708 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.076 local terms energy: -157.969560 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -592.403177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.480205 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.002 local terms energy: -153.730016 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -574.090185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810370 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.001 local terms energy: -153.362973 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -574.602364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223596 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.004 local terms energy: -152.073474 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -567.245961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.245961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576102 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.005 local terms energy: -139.544169 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -572.630337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.630337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.050446 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.001 local terms energy: -155.847186 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -543.537513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.537513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.775589 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.001 local terms energy: -129.040237 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -46.948 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: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -542.418031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.418031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979132 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.240 local terms energy: -139.182586 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.908 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -610.819108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.819108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.040902 (E_RNA) where: Base-Base interactions energy: -446.739 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.004 local terms energy: -164.298152 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -51.676 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -597.968098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.968098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166180 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.002 local terms energy: -158.162270 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -50.725 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: 403 Temperature: 1.000000 Total energy: -598.695385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.695385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894571 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.575 local terms energy: -157.831650 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -588.181142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.181142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003699 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.004 local terms energy: -152.317246 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -578.797011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.797011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.194857 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.004 local terms energy: -144.894789 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -45.964 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: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -575.990295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.278003 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.587 local terms energy: -157.587980 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -558.152538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564051 (E_RNA) where: Base-Base interactions energy: -409.113 where: short stacking energy: -147.989 Base-Backbone interact. energy: 0.583 local terms energy: -151.032268 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -569.524332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.524332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.023226 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.054 local terms energy: -147.441347 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -548.659088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.659088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.384679 (E_RNA) where: Base-Base interactions energy: -418.505 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.707 local terms energy: -130.172588 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -540.182584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.182584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.792652 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.124 local terms energy: -126.948512 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -606.921652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.921652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130766 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.007 local terms energy: -172.727301 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.842 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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -600.035935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.035935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.308638 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.001 local terms energy: -161.824230 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -599.377614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530225 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.027 local terms energy: -163.039705 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.281 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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -588.122727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.305814 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.000 local terms energy: -156.317156 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.137 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -576.556523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.556523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761534 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.001 local terms energy: -149.753941 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -572.391173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.391173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482663 (E_RNA) where: Base-Base interactions energy: -427.735 where: short stacking energy: -167.033 Base-Backbone interact. energy: 0.683 local terms energy: -145.430570 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.502 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -561.575537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.575537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.153818 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.014 local terms energy: -149.875902 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -47.179 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -558.514297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.514297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.138114 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.046 local terms energy: -152.785585 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -540.704056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.704056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.875750 (E_RNA) where: Base-Base interactions energy: -404.610 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.183 local terms energy: -137.453795 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -542.995410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.995410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.931166 (E_RNA) where: Base-Base interactions energy: -404.979 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.016 local terms energy: -138.936124 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -604.636352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.919926 (E_RNA) where: Base-Base interactions energy: -447.882 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.001 local terms energy: -157.037219 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -598.292952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.292952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386278 (E_RNA) where: Base-Base interactions energy: -439.442 where: short stacking energy: -170.026 Base-Backbone interact. energy: 0.732 local terms energy: -160.825324 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -600.122243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.352040 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.078 local terms energy: -166.621918 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -585.581553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997383 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.003 local terms energy: -154.089826 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -588.263144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.263144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350389 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.000 local terms energy: -160.550053 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -577.167905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441911 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.011 local terms energy: -152.987950 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -49.818 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -573.257338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527658 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.001 local terms energy: -154.978336 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.032 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -552.382705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.382705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.047408 (E_RNA) where: Base-Base interactions energy: -412.178 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.047 local terms energy: -140.822516 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.983 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: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -522.025520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.025520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.842049 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.533 local terms energy: -125.484297 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -544.021264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.021264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.772391 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.159 local terms energy: -144.407307 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -604.351287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565218 (E_RNA) where: Base-Base interactions energy: -441.601 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.011 local terms energy: -163.315681 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.214 (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: 406 Temperature: 0.950000 Total energy: -604.792961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.239601 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.000 local terms energy: -168.914781 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -50.921 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -593.825614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.256647 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.011 local terms energy: -169.712770 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.463 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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -594.436333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629403 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.002 local terms energy: -161.161179 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -50.472 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: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -575.480896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064644 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.005 local terms energy: -155.869770 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -573.574859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.574859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.441942 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.361 local terms energy: -152.868771 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -579.740042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.740042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252931 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.343 local terms energy: -158.871125 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -553.741103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.741103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.412918 (E_RNA) where: Base-Base interactions energy: -412.169 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.004 local terms energy: -142.240862 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -560.242364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778874 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.003 local terms energy: -156.127229 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -526.452573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.452573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.233181 (E_RNA) where: Base-Base interactions energy: -387.844 where: short stacking energy: -147.253 Base-Backbone interact. energy: -1.261 local terms energy: -138.128021 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -605.049645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.049645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.276328 (E_RNA) where: Base-Base interactions energy: -443.742 where: short stacking energy: -172.680 Base-Backbone interact. energy: 0.022 local terms energy: -162.073574 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -605.402101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.495572 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.002 local terms energy: -162.694626 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -53.060 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -606.481966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.481966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848277 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -174.228 Base-Backbone interact. energy: -0.001 local terms energy: -167.896577 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -581.352672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.036328 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.049 local terms energy: -156.006145 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -585.761900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.031381 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.006 local terms energy: -154.239980 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -571.525296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.525296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.810089 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.004 local terms energy: -139.430805 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.884 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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -565.433093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.433093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755912 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.005 local terms energy: -141.402526 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -567.745244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916342 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.001 local terms energy: -141.472893 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -50.251 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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -556.395639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.395639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.270522 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.178 local terms energy: -144.783688 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -537.107046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.107046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.636447 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.631 local terms energy: -122.400499 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -46.858 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: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -605.973963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.126451 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.002 local terms energy: -166.891654 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -607.600104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.600104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.738143 (E_RNA) where: Base-Base interactions energy: -451.481 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.158 local terms energy: -156.099171 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -50.123 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: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -603.258605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.258605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347891 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.002 local terms energy: -165.101472 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -585.766356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893914 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.070 local terms energy: -152.985812 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -579.877094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.877094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.189568 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.004 local terms energy: -155.649622 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.788 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -582.042686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465982 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.239 local terms energy: -153.253172 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -572.917904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.917904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.331574 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.001 local terms energy: -157.014144 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -566.773833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.773833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.310461 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.001 local terms energy: -137.105619 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.902 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -545.030778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.030778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.443121 (E_RNA) where: Base-Base interactions energy: -404.338 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.001 local terms energy: -141.104384 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -534.227044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.227044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.177690 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.043 local terms energy: -133.100664 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -614.422862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.422862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.450996 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.000 local terms energy: -166.459705 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.607 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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -605.531561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.531561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.658148 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.165 local terms energy: -166.965355 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -602.653424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.653424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.020724 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.002 local terms energy: -160.973835 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -583.717660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970952 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.001 local terms energy: -152.127992 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -572.972897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.972897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326480 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.009 local terms energy: -147.022691 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -578.871483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.327813 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.006 local terms energy: -148.176471 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.456 (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: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -563.809736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947042 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.004 local terms energy: -150.132724 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -555.305844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.305844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068209 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.001 local terms energy: -143.738219 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.596 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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -551.208527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.208527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327918 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.010 local terms energy: -145.299035 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.195 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -535.270357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.270357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536144 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.279 local terms energy: -134.701769 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -45.776 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: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -615.631759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.631759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.747662 (E_RNA) where: Base-Base interactions energy: -447.613 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.014 local terms energy: -168.600739 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -605.925595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.925595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.001006 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.212 local terms energy: -164.954065 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -589.254154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.254154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.472999 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.026 local terms energy: -161.289076 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.897 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -592.257114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373100 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.158 local terms energy: -157.075888 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.186 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: 410 Temperature: 1.100000 Total energy: -580.787230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.964081 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.002 local terms energy: -158.027065 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -567.641544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.641544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.961208 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.014 local terms energy: -155.262504 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -573.953639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.953639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160952 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.003 local terms energy: -148.364185 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -562.521142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.660928 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.003 local terms energy: -145.844179 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -50.434 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -551.250725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.250725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900636 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.004 local terms energy: -136.141281 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -45.476 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -535.429362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.429362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.140294 (E_RNA) where: Base-Base interactions energy: -407.330 where: short stacking energy: -151.781 Base-Backbone interact. energy: 0.085 local terms energy: -128.894987 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -616.257934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.257934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.359762 (E_RNA) where: Base-Base interactions energy: -449.635 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.043 local terms energy: -166.966469 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -603.379936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.379936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.635682 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -174.627 Base-Backbone interact. energy: -0.242 local terms energy: -163.215171 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -48.619 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -591.351009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.480298 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.002 local terms energy: -157.294431 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -588.345772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.345772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.556730 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.002 local terms energy: -150.300612 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.308 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -588.499441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.499441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.820443 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.221 local terms energy: -153.657530 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -52.418 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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -564.295826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.295826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949895 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.193 local terms energy: -146.763272 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.904 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -571.947060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.178139 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.001 local terms energy: -143.949708 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -554.666930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.211889 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.001 local terms energy: -137.925716 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -551.398438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.179092 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.001 local terms energy: -147.680478 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -545.891473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.891473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.362667 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.001 local terms energy: -144.360054 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -610.678745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.885167 (E_RNA) where: Base-Base interactions energy: -445.737 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.001 local terms energy: -165.147703 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -605.082318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.082318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.234679 (E_RNA) where: Base-Base interactions energy: -442.670 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.002 local terms energy: -162.562554 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -598.012561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.012561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678244 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.123 local terms energy: -158.967350 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.375 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: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -587.139045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.139045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274713 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.024 local terms energy: -154.475924 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.161 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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -575.456437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.456437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.881019 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.004 local terms energy: -153.835484 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -580.563003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824600 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.048 local terms energy: -145.241591 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.344 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: 412 Temperature: 1.200000 Total energy: -571.294063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.294063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.967374 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.001 local terms energy: -154.955398 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -567.733729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.208479 (E_RNA) where: Base-Base interactions energy: -417.514 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.426 local terms energy: -150.268441 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.416 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: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -562.793408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383971 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.013 local terms energy: -141.995021 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -49.493 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -557.445869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.445869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.913112 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.123 local terms energy: -135.659226 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.401 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: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.352697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.469475 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.002 local terms energy: -163.066030 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -615.231966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.231966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434014 (E_RNA) where: Base-Base interactions energy: -445.211 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.002 local terms energy: -170.221651 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -599.905391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.905391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.178002 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.000 local terms energy: -174.264771 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -51.633 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: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -584.605762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.605762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.841529 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.001 local terms energy: -155.470480 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -50.620 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: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -583.962743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.962743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441215 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.003 local terms energy: -153.939718 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -575.192582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415025 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -162.920 Base-Backbone interact. energy: 0.332 local terms energy: -145.914246 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -46.838 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -578.378046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729420 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.001 local terms energy: -150.166596 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -560.583538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.583538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.100315 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.012 local terms energy: -140.425316 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -567.943986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.943986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252052 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.004 local terms energy: -152.330722 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.019 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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -575.539033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693077 (E_RNA) where: Base-Base interactions energy: -417.568 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.710 local terms energy: -157.414915 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -612.598768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.598768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.697732 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.002 local terms energy: -166.207274 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -604.745080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.745080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.867815 (E_RNA) where: Base-Base interactions energy: -444.577 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.002 local terms energy: -160.848445 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -596.662074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.662074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737771 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.001 local terms energy: -163.820187 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -52.236 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -595.196906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.196906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458681 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.004 local terms energy: -153.401942 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.382 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -587.421201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804957 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.002 local terms energy: -156.446963 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.663 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: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -575.778808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932476 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.002 local terms energy: -153.467594 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -571.562522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813794 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.003 local terms energy: -149.341252 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -48.252 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -581.480539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.480539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.692102 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.001 local terms energy: -143.033170 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.819 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: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -558.556374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.556374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570111 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.002 local terms energy: -147.496517 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -551.767207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.767207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.283906 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.001 local terms energy: -148.237028 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -614.927311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.927311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.963518 (E_RNA) where: Base-Base interactions energy: -442.581 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.000 local terms energy: -172.382022 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -597.153817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482247 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.002 local terms energy: -158.527076 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -588.153194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.153194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276259 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.173 local terms energy: -157.318697 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -592.977660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259555 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.001 local terms energy: -155.071341 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -586.391043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645184 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.004 local terms energy: -155.643006 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -577.038894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420274 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.007 local terms energy: -156.560584 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -49.250 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -562.527331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.631389 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.636 local terms energy: -134.834871 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -570.711498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.711498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.966984 (E_RNA) where: Base-Base interactions energy: -432.913 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.001 local terms energy: -138.052955 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -556.375133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.375133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.840419 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.283 local terms energy: -138.149038 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -561.838403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.147999 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.044 local terms energy: -138.392902 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -619.626376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.626376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.784468 (E_RNA) where: Base-Base interactions energy: -450.398 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.004 local terms energy: -169.851772 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -600.920986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.257159 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.002 local terms energy: -161.486738 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -590.068998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.444707 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -150.976648 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -587.952682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.952682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187034 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.001 local terms energy: -162.138466 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.221 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: 416 Temperature: 1.100000 Total energy: -583.852924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.852924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.115672 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.001 local terms energy: -152.547998 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -579.499188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.189049 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.001 local terms energy: -149.876807 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -51.358 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: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -577.318301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.500283 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.002 local terms energy: -148.759534 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -547.639759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285758 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.002 local terms energy: -149.884662 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.156 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: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -564.311696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.311696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.662350 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.012 local terms energy: -141.492830 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -541.301449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.301449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623321 (E_RNA) where: Base-Base interactions energy: -402.525 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.005 local terms energy: -139.093950 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -44.637 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -614.278424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.278424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.449785 (E_RNA) where: Base-Base interactions energy: -447.486 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.000 local terms energy: -166.963759 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.731 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: 417 Temperature: 0.950000 Total energy: -593.483579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.483579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.595505 (E_RNA) where: Base-Base interactions energy: -442.519 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.002 local terms energy: -151.075327 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -590.072796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.072796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269314 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.002 local terms energy: -150.248132 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -597.433088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.433088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886240 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.001 local terms energy: -163.989304 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -591.267849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.664519 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.449 local terms energy: -154.817543 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -578.201374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.201374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619700 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.001 local terms energy: -156.263781 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -568.704837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185984 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.238 local terms energy: -145.652410 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -572.631498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.631498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.992983 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.002 local terms energy: -147.708564 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -547.035315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.035315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810433 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.003 local terms energy: -136.495097 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -547.355593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.692880 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.002 local terms energy: -136.591352 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -609.191548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.191548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313020 (E_RNA) where: Base-Base interactions energy: -448.900 where: short stacking energy: -175.423 Base-Backbone interact. energy: -0.001 local terms energy: -160.411516 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.272 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -594.473203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688427 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.001 local terms energy: -161.587158 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -602.051120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.169189 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.000 local terms energy: -165.649807 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.321 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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -583.417955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.417955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840883 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.043 local terms energy: -145.445880 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -577.906831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.906831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.039190 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.001 local terms energy: -145.740148 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -46.833 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: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -584.654287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933851 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.414 local terms energy: -154.449843 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.396 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -579.751742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.751742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.990273 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.166 local terms energy: -152.991675 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -566.814017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.814017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.149458 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.005 local terms energy: -130.415899 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -47.642 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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -549.252901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.252901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.608100 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.787 local terms energy: -142.416597 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -545.361552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.967278 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.016 local terms energy: -128.121264 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -609.751100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.751100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795596 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.293 local terms energy: -165.978251 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -602.466344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.466344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667140 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.001 local terms energy: -167.461166 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -52.282 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -600.993760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080744 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.001 local terms energy: -164.886201 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -49.199 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -589.987335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.987335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.373297 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.004 local terms energy: -158.290837 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.033 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -573.515108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.515108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.992516 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.132 local terms energy: -154.248717 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -585.228510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544709 (E_RNA) where: Base-Base interactions energy: -442.341 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.001 local terms energy: -143.202744 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -575.320571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.320571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688796 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.292 local terms energy: -152.764999 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -49.031 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -551.520712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.520712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.566556 (E_RNA) where: Base-Base interactions energy: -400.677 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.001 local terms energy: -152.883172 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -558.607862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.607862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.273054 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.001 local terms energy: -142.690540 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.284 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -549.943115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.943115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483165 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.001 local terms energy: -144.147993 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -614.256915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.256915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.433143 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.000 local terms energy: -174.121316 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -50.814 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -601.289672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.289672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.526379 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.156 local terms energy: -172.274478 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -600.037039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.037039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192322 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.004 local terms energy: -158.921075 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -595.891973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124700 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.123 local terms energy: -156.045072 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.387 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: 420 Temperature: 1.100000 Total energy: -574.702101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.702101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040898 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.006 local terms energy: -147.629404 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.942 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: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -588.247445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485244 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.014 local terms energy: -162.337053 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -51.772 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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -575.744733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.744733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.937297 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.001 local terms energy: -149.663063 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -574.180652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.180652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688835 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.102 local terms energy: -151.528804 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -569.594696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.900035 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.046 local terms energy: -150.256652 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -48.808 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: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -537.250305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.250305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.726828 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.487 local terms energy: -131.595804 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.773009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.773009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986964 (E_RNA) where: Base-Base interactions energy: -447.874 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.002 local terms energy: -162.110588 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -593.147358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.147358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.352970 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.046 local terms energy: -161.620217 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -592.901960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.072951 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.198 local terms energy: -155.261513 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -589.816356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293098 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.000 local terms energy: -156.995420 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -580.128008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.128008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369144 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -149.723056 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -52.013 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: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -571.979706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.979706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125605 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.006 local terms energy: -150.035175 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -563.432364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.711885 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.022 local terms energy: -143.128434 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -576.876132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.301416 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.001 local terms energy: -148.760731 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -561.278482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.949649 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.001 local terms energy: -146.499940 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -51.033 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: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -548.840267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.840267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.657751 (E_RNA) where: Base-Base interactions energy: -410.048 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.003 local terms energy: -143.483891 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.877 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -612.054028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.054028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.086953 (E_RNA) where: Base-Base interactions energy: -450.599 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.000 local terms energy: -161.487935 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -591.077046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390368 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.009 local terms energy: -153.881351 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -593.233738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426272 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.001 local terms energy: -157.273075 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -48.094 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: 422 Temperature: 1.050000 Total energy: -590.299834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.302712 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.001 local terms energy: -151.227390 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -49.373 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: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -579.766670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.849937 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -158.729 Base-Backbone interact. energy: 0.190 local terms energy: -154.896521 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.573 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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -571.341851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.341851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.137931 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.011 local terms energy: -156.483821 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.076 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -573.857771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.857771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985687 (E_RNA) where: Base-Base interactions energy: -418.254 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.006 local terms energy: -155.725601 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -555.927252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433414 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.206 local terms energy: -134.996769 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -571.297359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.297359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521176 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -151.289131 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -559.755284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.755284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373537 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.053 local terms energy: -141.492674 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -614.468153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.468153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.858545 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.124 local terms energy: -172.653307 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -52.585 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -600.087990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316474 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.002 local terms energy: -175.320784 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -592.674460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761790 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.001 local terms energy: -157.927439 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -579.258307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.461060 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.022 local terms energy: -141.936982 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -593.002572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.442838 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.003 local terms energy: -166.300855 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -576.177475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455826 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.001 local terms energy: -156.394396 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -567.936928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.936928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.982179 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.005 local terms energy: -141.462605 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -556.724929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.889772 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.026 local terms energy: -144.894503 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -555.562743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.739499 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.001 local terms energy: -145.089534 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -548.720374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.720374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526805 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.006 local terms energy: -134.734327 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -614.358907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.358907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.694318 (E_RNA) where: Base-Base interactions energy: -454.328 where: short stacking energy: -175.103 Base-Backbone interact. energy: -0.083 local terms energy: -160.283022 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -53.425 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -605.425745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.425745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.771191 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.041 local terms energy: -160.405480 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.520 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: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -581.882904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.071487 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.458 local terms energy: -150.821402 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -592.369986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.369986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.701345 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.001 local terms energy: -157.782694 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -582.344138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.817011 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.003 local terms energy: -160.110145 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -574.704948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.309871 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.003 local terms energy: -146.325570 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -580.937951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.937951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096258 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -149.638118 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -565.697438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.697438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.972269 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -162.496 Base-Backbone interact. energy: 0.115 local terms energy: -148.746008 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -552.729321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.729321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.994598 (E_RNA) where: Base-Base interactions energy: -412.058 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.005 local terms energy: -140.931858 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -559.421373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.421373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.877789 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.002 local terms energy: -138.429681 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -50.684 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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -606.291064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.291064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.362710 (E_RNA) where: Base-Base interactions energy: -446.867 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.001 local terms energy: -159.494830 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.454 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -595.531706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.531706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014633 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.012 local terms energy: -158.075383 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -598.316022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581037 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.164 local terms energy: -162.579502 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -601.844350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.844350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288128 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.001 local terms energy: -168.924349 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -591.122415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167861 (E_RNA) where: Base-Base interactions energy: -436.949 where: short stacking energy: -163.943 Base-Backbone interact. energy: 1.300 local terms energy: -155.519772 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.823 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -579.469053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.469053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.788557 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.001 local terms energy: -146.635673 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -25.427 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -571.862333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.336718 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.004 local terms energy: -150.065200 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -554.417549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.417549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.835623 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.002 local terms energy: -147.570595 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -566.000094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.000094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291090 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.001 local terms energy: -140.269005 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -544.973925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.973925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.187951 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.083 local terms energy: -117.212805 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.005235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.454241 (E_RNA) where: Base-Base interactions energy: -445.966 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.020 local terms energy: -161.170945 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.340554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.340554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.808401 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.002 local terms energy: -164.052990 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -604.472073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.472073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.687025 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.011 local terms energy: -165.272212 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.914 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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -584.632839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.852369 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.001 local terms energy: -153.511869 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.708 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -591.456319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.456319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571188 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.001 local terms energy: -154.003301 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -579.623027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.623027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057203 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.006 local terms energy: -148.027201 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.659 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -561.918221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.918221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.199660 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.224 local terms energy: -144.175963 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.281 (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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -562.405727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.405727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955455 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.240 local terms energy: -142.970709 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.612 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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -557.213825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.213825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.560722 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.006 local terms energy: -144.513668 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -542.622511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.622511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.980010 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.161 local terms energy: -130.270223 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -608.444223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.444223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.596902 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.004 local terms energy: -165.044493 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -604.587358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.587358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.768079 (E_RNA) where: Base-Base interactions energy: -449.069 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.003 local terms energy: -155.696179 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.270 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: 427 Temperature: 1.000000 Total energy: -598.011470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.011470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.408591 (E_RNA) where: Base-Base interactions energy: -439.449 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.001 local terms energy: -158.958648 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.701 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -603.733942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.048195 (E_RNA) where: Base-Base interactions energy: -445.662 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.004 local terms energy: -158.382823 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -578.833147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.833147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144778 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.003 local terms energy: -150.909748 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.216 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -578.696743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088176 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.211 local terms energy: -154.846421 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.461 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: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -559.999886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.999886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.381254 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.008 local terms energy: -142.308027 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -566.150097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.150097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.344735 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.042 local terms energy: -146.740464 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -559.641207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.641207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.055183 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.157 local terms energy: -137.599354 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -554.210349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.210349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722164 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.004 local terms energy: -148.292272 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.785 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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -601.863443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.863443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170151 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.041 local terms energy: -164.985907 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.075 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -598.001624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.001624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.211446 (E_RNA) where: Base-Base interactions energy: -456.552 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.001 local terms energy: -144.155275 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -596.310025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590509 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.001 local terms energy: -162.777476 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -582.250595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496002 (E_RNA) where: Base-Base interactions energy: -425.006 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.001 local terms energy: -157.488668 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.297 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: 428 Temperature: 1.100000 Total energy: -580.270138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788497 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.123 local terms energy: -144.152785 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.407 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -588.892166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.892166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151808 (E_RNA) where: Base-Base interactions energy: -439.413 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.003 local terms energy: -149.735645 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -50.344 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -569.688915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.688915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.981494 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.001 local terms energy: -157.856852 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -47.666 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: 428 Temperature: 1.250000 Total energy: -568.564674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320903 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.006 local terms energy: -148.563655 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -555.542255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.542255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.917957 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.004 local terms energy: -134.747097 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -46.277 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: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -557.997712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.997712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.241060 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.043 local terms energy: -147.789228 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -608.307296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.307296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.583321 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.041 local terms energy: -164.309392 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -604.440562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.483121 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.001 local terms energy: -163.516671 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -598.398377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.398377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.528931 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.023 local terms energy: -165.818587 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -51.600 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -592.641252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.641252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.475479 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.002 local terms energy: -161.531239 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -564.737264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.737264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000630 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.001 local terms energy: -138.385725 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -574.208627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.208627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301579 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.000 local terms energy: -146.310250 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -574.134111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581283 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.127 local terms energy: -150.503085 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.940 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: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -558.855927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186851 (E_RNA) where: Base-Base interactions energy: -410.380 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.002 local terms energy: -148.804099 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -544.775707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.116950 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.001 local terms energy: -130.558467 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -550.986790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287422 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.011 local terms energy: -138.789170 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -603.635790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.635790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.689964 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.001 local terms energy: -165.608923 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -593.278124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.503580 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.283 local terms energy: -154.230635 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -598.263108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.470439 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.000 local terms energy: -161.910720 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -52.008 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: 430 Temperature: 1.050000 Total energy: -595.655745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131216 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.576 local terms energy: -156.640944 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.046 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -591.720192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.720192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.989215 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.005 local terms energy: -155.663836 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -564.286963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.467659 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.003 local terms energy: -147.159381 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.748 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -565.995614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.995614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222420 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.001 local terms energy: -136.051194 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -49.656 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: 430 Temperature: 1.250000 Total energy: -557.526040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.526040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.617139 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.028 local terms energy: -143.162260 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -554.253744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.253744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.841235 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.037 local terms energy: -142.717905 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -557.215101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.215101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.473912 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -161.653 Base-Backbone interact. energy: 1.217 local terms energy: -137.093120 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -607.311011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.311011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594265 (E_RNA) where: Base-Base interactions energy: -433.460 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.534 local terms energy: -173.599912 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.268 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -600.978901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.410279 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.002 local terms energy: -164.268611 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -591.896630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076575 (E_RNA) where: Base-Base interactions energy: -445.837 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.000 local terms energy: -147.564802 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.180 (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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -599.343121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847265 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.616 local terms energy: -167.170364 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.661 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: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -586.744151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.744151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.451421 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.283 local terms energy: -148.698194 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -569.646359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.646359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839310 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.001 local terms energy: -147.311198 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.049 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: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -569.626905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.626905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369005 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -160.360 Base-Backbone interact. energy: 0.102 local terms energy: -158.006108 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -48.495 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: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -561.132268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.132268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737757 (E_RNA) where: Base-Base interactions energy: -415.712 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.003 local terms energy: -146.023314 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -549.120744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.120744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794059 (E_RNA) where: Base-Base interactions energy: -402.426 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.001 local terms energy: -147.890020 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -556.129013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.129013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.370076 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.004 local terms energy: -137.662925 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -605.600913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.017059 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.045 local terms energy: -167.356167 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -603.424234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.713816 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.075 local terms energy: -164.728469 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -601.355361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623779 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.001 local terms energy: -168.612257 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -588.636243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.636243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.879245 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.002 local terms energy: -154.307147 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -587.939463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.939463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643822 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.001 local terms energy: -154.215396 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -578.311965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.311965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614509 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.002 local terms energy: -153.906562 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -571.159882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.159882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426609 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.001 local terms energy: -156.079146 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -47.998 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: 432 Temperature: 1.250000 Total energy: -563.415838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.768335 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.003 local terms energy: -136.445610 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -551.606954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.606954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810193 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.007 local terms energy: -136.448272 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -562.191571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.191571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938224 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.006 local terms energy: -147.419689 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -48.081 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -607.983541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.158362 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.001 local terms energy: -160.099781 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -52.458 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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -605.713300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.713300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.016901 (E_RNA) where: Base-Base interactions energy: -442.231 where: short stacking energy: -176.491 Base-Backbone interact. energy: -0.001 local terms energy: -163.785189 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.176 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -607.425690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.425690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.629899 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.000 local terms energy: -162.681458 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -581.447235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.447235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609141 (E_RNA) where: Base-Base interactions energy: -430.956 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.123 local terms energy: -150.530149 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -585.311911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.311911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884534 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.001 local terms energy: -154.376780 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -51.511 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: 433 Temperature: 1.150000 Total energy: -572.177483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.177483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.297461 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.001 local terms energy: -147.242880 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -574.235621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.429239 (E_RNA) where: Base-Base interactions energy: -422.038 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.216 local terms energy: -152.175672 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.620 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -554.039604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.039604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182073 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.170 local terms energy: -132.794786 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -556.763104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.083988 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.001 local terms energy: -146.076160 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -550.449376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.449376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.078936 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.124 local terms energy: -131.935641 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.357036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.357036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.452107 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.042 local terms energy: -162.972185 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -53.068 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -598.158300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288402 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.171 local terms energy: -155.376221 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -594.594524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.764537 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.124 local terms energy: -160.600947 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -588.183679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.183679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512538 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.045 local terms energy: -149.241773 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -49.249 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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -574.030622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.030622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.138970 (E_RNA) where: Base-Base interactions energy: -431.859 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.006 local terms energy: -143.274640 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -576.710145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.710145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.974456 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.001 local terms energy: -157.629603 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -568.501653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256593 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.005 local terms energy: -151.002471 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -560.286324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.286324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589968 (E_RNA) where: Base-Base interactions energy: -415.395 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.001 local terms energy: -145.194260 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -568.009435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.009435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.177353 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.008 local terms energy: -151.424068 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -544.663456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.663456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.839018 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.014 local terms energy: -122.216755 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -48.326 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: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -611.647644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.647644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899904 (E_RNA) where: Base-Base interactions energy: -443.624 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.043 local terms energy: -168.233382 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -607.678885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929492 (E_RNA) where: Base-Base interactions energy: -450.370 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.001 local terms energy: -157.558525 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -603.003672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.074648 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.001 local terms energy: -157.720878 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -584.541907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.682271 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.002 local terms energy: -148.797293 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.628 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: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -584.378220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.378220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463686 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.002 local terms energy: -149.486628 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.354 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -580.734221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158085 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.001 local terms energy: -153.324060 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -577.706958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.706958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839491 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.123 local terms energy: -144.297128 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -49.044 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: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -568.547657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.373627 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.166 local terms energy: -154.959436 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.983 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -546.482798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907037 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.042 local terms energy: -143.628066 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -541.136385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.136385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.501352 (E_RNA) where: Base-Base interactions energy: -404.544 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.008 local terms energy: -136.949561 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -48.925 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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.257798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.257798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.338685 (E_RNA) where: Base-Base interactions energy: -442.426 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.173 local terms energy: -167.739326 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.009 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -603.257646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.257646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491662 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.001 local terms energy: -168.678456 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -603.708036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.243471 (E_RNA) where: Base-Base interactions energy: -446.108 where: short stacking energy: -177.353 Base-Backbone interact. energy: -0.000 local terms energy: -158.135559 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -581.741766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.741766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501808 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.006 local terms energy: -155.689805 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -579.968992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290349 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.001 local terms energy: -156.785577 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -570.841810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.135250 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.044 local terms energy: -144.228602 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -566.035353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335487 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.047 local terms energy: -139.302801 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -49.005 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: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -553.300286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.300286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073365 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.001 local terms energy: -140.987277 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -561.248531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.248531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414473 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.017 local terms energy: -140.096219 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -539.304721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.304721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622539 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.124 local terms energy: -128.604923 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -47.792 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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -611.081148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.081148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.085598 (E_RNA) where: Base-Base interactions energy: -450.100 where: short stacking energy: -173.133 Base-Backbone interact. energy: 0.094 local terms energy: -161.080058 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -605.342962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.342962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.457047 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.001 local terms energy: -165.652999 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -598.147539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.147539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508420 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.004 local terms energy: -156.717106 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -600.923987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.923987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.241869 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.123 local terms energy: -162.826869 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.453 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: 437 Temperature: 1.100000 Total energy: -571.943498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.151863 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.002 local terms energy: -141.431913 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -44.905 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -570.771345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.986191 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -165.943 Base-Backbone interact. energy: 2.271 local terms energy: -150.129784 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -47.710 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -573.974971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.974971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.376984 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.001 local terms energy: -145.802579 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -573.609156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.609156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.882820 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.001 local terms energy: -142.954655 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -47.879 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: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -556.399068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709481 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.043 local terms energy: -138.421334 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.310 (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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -527.539777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.539777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.094371 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.162 local terms energy: -130.986960 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -609.464180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.464180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.833102 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.213 local terms energy: -164.300279 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -606.032882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.205170 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.001 local terms energy: -161.705168 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -600.009731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.009731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.404702 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.003 local terms energy: -158.749173 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -592.968630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.968630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068044 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.004 local terms energy: -146.049198 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -582.160256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383967 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.215 local terms energy: -153.898804 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.034 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -570.714401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.858980 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.280 local terms energy: -149.219833 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -560.950914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341036 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.001 local terms energy: -145.303940 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.221 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: 438 Temperature: 1.250000 Total energy: -564.633953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.633953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.934004 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.003 local terms energy: -144.503544 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -540.828223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.828223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.576879 (E_RNA) where: Base-Base interactions energy: -393.260 where: short stacking energy: -149.481 Base-Backbone interact. energy: -0.724 local terms energy: -147.773036 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -532.934349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.934349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.613774 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.005 local terms energy: -140.772355 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -613.569972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.569972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.729468 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.042 local terms energy: -169.237422 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -52.443 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -611.932538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.932538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.029409 (E_RNA) where: Base-Base interactions energy: -445.122 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.001 local terms energy: -166.906829 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -51.297 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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -602.888736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.888736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.215850 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.286 local terms energy: -159.743852 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -575.776507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.776507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879509 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.159 local terms energy: -148.202862 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -578.020382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.020382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.750954 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.239 local terms energy: -154.628913 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -570.694917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825586 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.004 local terms energy: -139.832157 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -559.018189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.018189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.363401 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.005 local terms energy: -135.870532 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -45.224 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -548.962052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.962052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.354623 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.001 local terms energy: -143.810860 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -551.631227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.017549 (E_RNA) where: Base-Base interactions energy: -410.815 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.004 local terms energy: -141.198994 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -514.639108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.029164 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.590 local terms energy: -121.952048 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -607.166329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.166329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.267842 (E_RNA) where: Base-Base interactions energy: -441.784 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.001 local terms energy: -165.483417 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.741 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -601.932286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258006 (E_RNA) where: Base-Base interactions energy: -442.195 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.000 local terms energy: -160.062292 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -590.794735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.794735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941452 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.001 local terms energy: -160.650404 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.414 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: 440 Temperature: 1.050000 Total energy: -583.589310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.589310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.262043 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.001 local terms energy: -149.841147 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -581.911818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.911818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.093688 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -148.774716 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -575.874911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.874911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412466 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.743 local terms energy: -150.776706 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.878 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: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -570.777699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212042 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.018 local terms energy: -146.813754 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.028 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: 440 Temperature: 1.250000 Total energy: -560.734915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.734915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.221097 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.044 local terms energy: -140.480179 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.864 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: 440 Temperature: 1.300000 Total energy: -511.504856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.504856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.885209 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.006 local terms energy: -123.387846 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -553.479293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207221 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.002 local terms energy: -147.329244 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.819461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.046024 (E_RNA) where: Base-Base interactions energy: -444.185 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.000 local terms energy: -165.860491 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -50.452 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: 441 Temperature: 0.950000 Total energy: -602.075412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.075412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.344396 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.001 local terms energy: -165.495634 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -600.428426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612422 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.122 local terms energy: -159.381045 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -594.824343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.824343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054733 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.004 local terms energy: -164.156947 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.890 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -567.629692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229269 (E_RNA) where: Base-Base interactions energy: -417.920 where: short stacking energy: -156.908 Base-Backbone interact. energy: 0.084 local terms energy: -150.768996 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -578.819172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.819172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.096839 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.002 local terms energy: -147.461592 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -571.277884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.277884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.961304 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.043 local terms energy: -149.165736 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.055 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: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -554.400628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.400628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550885 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.012 local terms energy: -144.813897 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -550.908891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.908891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.512508 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.002 local terms energy: -144.944957 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -548.883509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.933901 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.125 local terms energy: -140.917669 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -609.389866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.389866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.592375 (E_RNA) where: Base-Base interactions energy: -445.818 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.001 local terms energy: -163.773930 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -608.859682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.859682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301114 (E_RNA) where: Base-Base interactions energy: -440.928 where: short stacking energy: -173.799 Base-Backbone interact. energy: -0.436 local terms energy: -167.937257 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -599.662875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.662875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976182 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.634 local terms energy: -160.681034 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -51.399 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: 442 Temperature: 1.050000 Total energy: -587.366555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789477 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.004 local terms energy: -167.374227 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.797 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: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -586.433042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790992 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.008 local terms energy: -148.577511 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -561.452768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.015992 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -163.005 Base-Backbone interact. energy: 0.390 local terms energy: -150.522828 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -570.522100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.522100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.687408 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.002 local terms energy: -155.122387 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -554.924556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.924556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163228 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -154.168 Base-Backbone interact. energy: 0.598 local terms energy: -145.411293 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -549.703169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.703169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.162337 (E_RNA) where: Base-Base interactions energy: -409.883 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.002 local terms energy: -140.277887 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -550.659980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.678202 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.006 local terms energy: -127.090938 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -46.852 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: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -616.387519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.387519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.432527 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.001 local terms energy: -173.062581 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -50.054 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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -602.922799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991272 (E_RNA) where: Base-Base interactions energy: -442.963 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.576 local terms energy: -159.452482 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -47.102 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -602.943482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.391316 (E_RNA) where: Base-Base interactions energy: -445.095 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.041 local terms energy: -158.254722 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.708 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: 443 Temperature: 1.050000 Total energy: -596.326370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.602234 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.001 local terms energy: -159.229806 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -583.623455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788778 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.152 local terms energy: -158.429978 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -47.858 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -560.513303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.513303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682761 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -153.902 Base-Backbone interact. energy: 0.845 local terms energy: -142.476865 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -46.199 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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -570.214756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.214756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.315414 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.088 local terms energy: -151.046060 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.155 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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -560.557583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.557583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808417 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.010 local terms energy: -141.684577 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -550.600443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116517 (E_RNA) where: Base-Base interactions energy: -408.315 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.024 local terms energy: -142.777008 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -47.462 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: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -549.811363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.341281 (E_RNA) where: Base-Base interactions energy: -401.826 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.016 local terms energy: -148.498730 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -608.535235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.535235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.727642 (E_RNA) where: Base-Base interactions energy: -442.336 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.000 local terms energy: -166.391576 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -600.770114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.149190 (E_RNA) where: Base-Base interactions energy: -450.450 where: short stacking energy: -179.773 Base-Backbone interact. energy: -0.001 local terms energy: -150.698737 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -595.081270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.081270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346191 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.005 local terms energy: -160.724705 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -47.974 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -593.918273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.098978 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.001 local terms energy: -155.830719 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -574.930474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.300957 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.008 local terms energy: -150.889810 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -581.056634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.056634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.303743 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.002 local terms energy: -151.839924 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -565.041076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.041076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125156 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.024 local terms energy: -147.730015 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -566.257049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.877524 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.004 local terms energy: -151.631609 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -543.938151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.938151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.736104 (E_RNA) where: Base-Base interactions energy: -401.321 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.043 local terms energy: -143.372156 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -552.584322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290459 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.001 local terms energy: -139.708742 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -611.871505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.871505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.045857 (E_RNA) where: Base-Base interactions energy: -444.331 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.000 local terms energy: -167.714360 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -595.259484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477742 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.001 local terms energy: -161.003694 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -51.089 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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -595.394284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.394284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.668882 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.004 local terms energy: -158.671789 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -583.506294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.506294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662750 (E_RNA) where: Base-Base interactions energy: -435.101 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.013 local terms energy: -149.361889 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -584.609864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749487 (E_RNA) where: Base-Base interactions energy: -436.273 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.286 local terms energy: -148.190344 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -568.583046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.583046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.779309 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.001 local terms energy: -136.544365 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.012 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -574.882366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.882366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433032 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.006 local terms energy: -153.084697 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -559.976145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.976145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169203 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.005 local terms energy: -134.178288 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -547.976673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.976673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127002 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.045 local terms energy: -133.108551 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -47.458 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: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -545.517870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.517870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.636152 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -156.474 Base-Backbone interact. energy: 0.799 local terms energy: -145.078581 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -608.675180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.675180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848976 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.001 local terms energy: -166.867054 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -598.914990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.196224 (E_RNA) where: Base-Base interactions energy: -444.986 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.001 local terms energy: -154.209398 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -602.607929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.607929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801649 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.182 local terms energy: -167.507613 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -590.990213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232883 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.003 local terms energy: -158.762986 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -586.318225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.650154 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.003 local terms energy: -155.184012 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -567.798755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.798755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914553 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.017 local terms energy: -139.867013 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -560.739881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011368 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.014 local terms energy: -143.083695 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -561.884000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.884000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.434209 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.002 local terms energy: -146.634782 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -544.251082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.251082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.672736 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.007 local terms energy: -138.741330 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -550.715032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.715032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.156749 (E_RNA) where: Base-Base interactions energy: -409.834 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.010 local terms energy: -141.313536 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -622.649444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.649444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.785475 (E_RNA) where: Base-Base interactions energy: -458.629 where: short stacking energy: -181.815 Base-Backbone interact. energy: -0.002 local terms energy: -164.154686 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -599.683113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831837 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.014 local terms energy: -162.472344 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -588.126911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.126911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.409615 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -170.025 Base-Backbone interact. energy: -1.206 local terms energy: -157.267190 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -50.492 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: 447 Temperature: 1.050000 Total energy: -587.651909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.651909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785161 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.001 local terms energy: -151.731342 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.473 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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -584.159050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671076 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.213 local terms energy: -156.779907 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -52.140 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: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -561.001185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.001185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.267757 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.218 local terms energy: -146.559789 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -562.075547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.075547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234565 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.005 local terms energy: -136.679602 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -559.503990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.503990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288518 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.001 local terms energy: -145.094938 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -551.923801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.923801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.350745 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.173 local terms energy: -137.533643 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -559.622449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.956118 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.001 local terms energy: -155.775361 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.387 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: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -609.996261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.996261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.158148 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.050 local terms energy: -167.244209 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -48.939 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: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -603.592994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.592994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.802081 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.003 local terms energy: -167.165487 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -50.572 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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -598.609861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.609861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.770239 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.000 local terms energy: -158.609366 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -49.296 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -589.034271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.730768 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.003 local terms energy: -152.585686 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -569.566301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.566301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675496 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.002 local terms energy: -142.818248 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.448 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -576.900378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.107179 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.002 local terms energy: -155.343622 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -571.363982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735759 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.010 local terms energy: -144.548377 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -563.170923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.170923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.713567 (E_RNA) where: Base-Base interactions energy: -417.238 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.005 local terms energy: -146.961491 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -550.133317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.133317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295111 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.052 local terms energy: -139.143417 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -532.668977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.668977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.876327 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.186 local terms energy: -126.540670 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -46.670 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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -605.536122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.695887 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.027 local terms energy: -169.150586 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -46.494 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: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -604.397124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.397124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472376 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.008 local terms energy: -161.920629 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -603.737430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.737430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.916131 (E_RNA) where: Base-Base interactions energy: -438.572 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.001 local terms energy: -165.343333 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -590.484515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.672804 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.008 local terms energy: -152.080031 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.075 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: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -590.950582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414937 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.631 local terms energy: -154.158435 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -578.240649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.240649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.334689 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.001 local terms energy: -153.976449 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -579.663888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.091902 (E_RNA) where: Base-Base interactions energy: -438.959 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.011 local terms energy: -141.122045 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -550.558654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.558654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.034002 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.593 local terms energy: -145.753726 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -47.476 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -564.639875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.639875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.015149 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.001 local terms energy: -136.590030 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -536.297886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.297886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.924275 (E_RNA) where: Base-Base interactions energy: -385.506 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.021 local terms energy: -151.397062 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -610.866914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.866914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.285263 (E_RNA) where: Base-Base interactions energy: -448.672 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.000 local terms energy: -162.612950 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -591.841000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.841000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.342627 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -171.947 Base-Backbone interact. energy: 1.404 local terms energy: -153.343510 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.465 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: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -583.495216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.495216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676848 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.283 local terms energy: -146.583285 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.676 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -597.133529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.331202 (E_RNA) where: Base-Base interactions energy: -435.291 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.001 local terms energy: -162.039841 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -577.392663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509419 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.005 local terms energy: -153.208754 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -570.275880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.429521 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.315 local terms energy: -145.898155 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -572.189472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.326557 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.000 local terms energy: -142.373063 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -548.345190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.345190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.610894 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.001 local terms energy: -128.589427 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -542.892908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.892908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.564270 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.042 local terms energy: -141.659013 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -524.687961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.687961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.844657 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.004 local terms energy: -132.175825 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -611.464052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.464052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.757289 (E_RNA) where: Base-Base interactions energy: -438.813 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.001 local terms energy: -172.943013 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -606.653838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730384 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.011 local terms energy: -166.285718 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -590.926172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.994855 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.001 local terms energy: -149.239514 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -588.843074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885830 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -170.336 Base-Backbone interact. energy: 1.199 local terms energy: -160.313356 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -584.055383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.055383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208008 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.243 local terms energy: -149.668609 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -579.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.247059 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.001 local terms energy: -152.492423 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -572.211431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562291 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.002 local terms energy: -143.522097 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -556.104679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.104679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272789 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.002 local terms energy: -138.892823 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -541.689911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.689911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.218785 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.001 local terms energy: -137.040535 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -50.505 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -534.804803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.804803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052429 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.631 local terms energy: -132.401968 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.248 (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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -609.596955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.809584 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.004 local terms energy: -166.812501 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.742 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -604.502268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.995144 (E_RNA) where: Base-Base interactions energy: -441.915 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.001 local terms energy: -163.078782 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -597.539622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890856 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.002 local terms energy: -169.887355 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -587.046519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116936 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.133 local terms energy: -161.345846 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -584.944137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.944137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.005829 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.009 local terms energy: -162.406566 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.087 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: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -575.034601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.269725 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.016 local terms energy: -148.576372 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.084 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: 452 Temperature: 1.200000 Total energy: -574.085055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.085055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.488996 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.001 local terms energy: -143.223247 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -566.986252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.986252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385618 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.042 local terms energy: -143.693565 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -538.025681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.025681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.735623 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.004 local terms energy: -127.692389 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -539.605921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.605921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.160497 (E_RNA) where: Base-Base interactions energy: -395.515 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.079 local terms energy: -144.566891 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.396 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: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -609.313990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.313990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.480169 (E_RNA) where: Base-Base interactions energy: -443.921 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.123 local terms energy: -165.436072 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -52.094 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: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -604.740610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.953178 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.010 local terms energy: -164.779767 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -54.094 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: 453 Temperature: 1.000000 Total energy: -598.720872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949710 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.001 local terms energy: -157.489788 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -582.666174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165380 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.027 local terms energy: -152.945291 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -581.568730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001746 (E_RNA) where: Base-Base interactions energy: -421.706 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.244 local terms energy: -161.453288 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -581.412031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728731 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.001 local terms energy: -151.073582 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -562.848455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.848455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.184009 (E_RNA) where: Base-Base interactions energy: -413.274 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.004 local terms energy: -149.906193 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -567.445247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911385 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.001 local terms energy: -147.819690 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -559.857282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.150504 (E_RNA) where: Base-Base interactions energy: -410.159 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.001 local terms energy: -149.990938 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -531.612293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.612293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.944879 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.044 local terms energy: -134.116828 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -47.134 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -609.737414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.737414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.007919 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -177.270 Base-Backbone interact. energy: -0.608 local terms energy: -164.716421 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -53.588 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -601.535094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.535094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643702 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -167.431 Base-Backbone interact. energy: 0.165 local terms energy: -160.429313 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -580.028697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.343373 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.003 local terms energy: -155.552046 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -589.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656367 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.005 local terms energy: -163.849802 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.129 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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -588.801712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053658 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.001 local terms energy: -159.605462 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -590.581560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.581560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950343 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.004 local terms energy: -154.472605 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -577.929502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.011552 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.003 local terms energy: -145.942265 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -562.186343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.186343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643900 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.001 local terms energy: -135.162843 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -551.559127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.061201 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.002 local terms energy: -141.562333 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -542.407151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.407151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584145 (E_RNA) where: Base-Base interactions energy: -387.085 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.333 local terms energy: -155.166769 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -614.394719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.394719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.687926 (E_RNA) where: Base-Base interactions energy: -449.967 where: short stacking energy: -176.344 Base-Backbone interact. energy: 1.311 local terms energy: -166.032387 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -601.342284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.342284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890496 (E_RNA) where: Base-Base interactions energy: -437.429 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.579 local terms energy: -163.882670 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -592.450475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.450475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584288 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.033 local terms energy: -163.681055 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.143 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -585.040279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586800 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.001 local terms energy: -160.930447 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -585.240431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001516 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.581 local terms energy: -158.078895 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -578.722637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.722637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336943 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.003 local terms energy: -145.789715 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -563.801739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.053726 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -159.096 Base-Backbone interact. energy: 0.047 local terms energy: -139.329060 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.799 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -561.138040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383830 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.293 local terms energy: -149.730693 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -559.302504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607216 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.001 local terms energy: -144.356244 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -47.988 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: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -547.771809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.771809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.062062 (E_RNA) where: Base-Base interactions energy: -411.349 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.002 local terms energy: -136.711629 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -47.453 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: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -608.441187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.441187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573928 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.001 local terms energy: -170.838603 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -606.239402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.239402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.410643 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.007 local terms energy: -161.792514 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -594.358708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.358708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.581310 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.055 local terms energy: -161.944990 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -593.419144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.419144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861369 (E_RNA) where: Base-Base interactions energy: -433.710 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.004 local terms energy: -160.147536 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -587.765099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.765099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.186269 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.001 local terms energy: -163.036726 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -574.304852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571905 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.013 local terms energy: -149.503261 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -557.157573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.157573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412425 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.001 local terms energy: -138.335883 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -51.414 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -559.094791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.173228 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.240 local terms energy: -142.762665 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -46.521 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -551.866258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.866258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.381171 (E_RNA) where: Base-Base interactions energy: -415.075 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.002 local terms energy: -137.304948 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -546.215172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654647 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.327 local terms energy: -137.994024 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -615.681104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.681104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.760677 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -176.436 Base-Backbone interact. energy: -0.032 local terms energy: -169.881634 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -615.469673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.469673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.688147 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.000 local terms energy: -177.987321 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -53.406 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -593.560529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.631504 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.001 local terms energy: -152.295264 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -591.088455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.088455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304594 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.001 local terms energy: -160.382510 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -51.186 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -590.687762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.895669 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.001 local terms energy: -156.201347 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.241 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: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -570.982308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.867259 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.000 local terms energy: -154.337854 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -557.039722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406494 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.001 local terms energy: -143.916743 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -556.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.379169 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.588 local terms energy: -143.708852 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -548.751004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.751004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.931911 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.007 local terms energy: -134.407221 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.763 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: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -545.002598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.002598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771004 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.002 local terms energy: -145.749348 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -615.657427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.657427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.954108 (E_RNA) where: Base-Base interactions energy: -448.137 where: short stacking energy: -176.939 Base-Backbone interact. energy: -0.002 local terms energy: -167.815062 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.254 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -595.931916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.931916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179283 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.010 local terms energy: -165.237227 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -50.047 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -591.692329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.965792 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.002 local terms energy: -163.017219 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.415 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -588.373045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017947 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.001 local terms energy: -159.653554 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -588.663856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.663856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891889 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.000 local terms energy: -156.457053 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -583.250099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.250099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.583298 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.003 local terms energy: -159.206382 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -571.462974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.462974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532893 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.003 local terms energy: -140.165122 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -49.682 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -569.394999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.394999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752643 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.001 local terms energy: -151.296106 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -559.353385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.353385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403937 (E_RNA) where: Base-Base interactions energy: -416.863 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.003 local terms energy: -142.537113 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -45.750 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -532.334225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.334225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.787727 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.031 local terms energy: -131.207732 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -607.015295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.015295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.273811 (E_RNA) where: Base-Base interactions energy: -448.207 where: short stacking energy: -175.951 Base-Backbone interact. energy: -0.001 local terms energy: -159.065681 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -598.481299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.481299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.775180 (E_RNA) where: Base-Base interactions energy: -448.571 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.001 local terms energy: -150.203321 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -602.800181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.800181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002395 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.004 local terms energy: -160.841782 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.770793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.770793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.050989 (E_RNA) where: Base-Base interactions energy: -430.657 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.123 local terms energy: -156.270260 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -591.661962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.724111 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.001 local terms energy: -159.017212 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -48.981 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: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -583.825988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948828 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.004 local terms energy: -152.869029 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -576.585099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.853122 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.001 local terms energy: -149.199729 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -561.421140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309807 (E_RNA) where: Base-Base interactions energy: -412.396 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.588 local terms energy: -149.325752 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -561.666241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805665 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.001 local terms energy: -140.002909 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -47.235 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: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -527.850094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.850094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.329178 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -145.246 Base-Backbone interact. energy: 3.257 local terms energy: -138.244430 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -45.445 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -613.697864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.697864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.842120 (E_RNA) where: Base-Base interactions energy: -448.563 where: short stacking energy: -175.671 Base-Backbone interact. energy: -0.302 local terms energy: -164.977592 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.820 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -608.341459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.445741 (E_RNA) where: Base-Base interactions energy: -441.784 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.000 local terms energy: -166.661903 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.564 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: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -602.170480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.170480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.322401 (E_RNA) where: Base-Base interactions energy: -439.715 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.042 local terms energy: -162.565311 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -593.961591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.961591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.309109 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.425 local terms energy: -157.862924 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.348 (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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -595.660545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.660545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798031 (E_RNA) where: Base-Base interactions energy: -439.364 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.001 local terms energy: -156.432671 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.022 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -580.390062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.904792 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.002 local terms energy: -146.596981 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.676 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -554.325778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.707026 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.246 local terms energy: -150.363725 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -564.966881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.966881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218477 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.674 local terms energy: -144.383089 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -558.769163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.888300 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.001 local terms energy: -148.144819 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -47.581 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: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -539.060006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.060006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404563 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.009 local terms energy: -137.704396 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -611.667194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.667194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.836751 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.000 local terms energy: -166.615639 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -598.427179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.427179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.608380 (E_RNA) where: Base-Base interactions energy: -441.690 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.003 local terms energy: -158.220514 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -601.382466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.382466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739770 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.020 local terms energy: -168.240233 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -585.506528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.636784 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -163.696 Base-Backbone interact. energy: 0.077 local terms energy: -161.059969 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.773 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -579.994923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.994923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428899 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.001 local terms energy: -148.927398 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -570.319563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.319563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815339 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.243 local terms energy: -161.372902 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -575.599757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.599757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159583 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -149.862488 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -568.238143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367387 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.000 local terms energy: -143.255058 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.044 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: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -555.761660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.761660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.001887 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.003 local terms energy: -144.703142 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -47.421 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: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -544.367761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.498629 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.014 local terms energy: -139.820746 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -46.621 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: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -619.465700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.465700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.483614 (E_RNA) where: Base-Base interactions energy: -451.938 where: short stacking energy: -174.136 Base-Backbone interact. energy: -0.002 local terms energy: -167.543823 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -609.183619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.183619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.487603 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.528 local terms energy: -166.082229 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.493 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: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -594.472025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885674 (E_RNA) where: Base-Base interactions energy: -444.007 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.295 local terms energy: -152.154320 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -592.146567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.146567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276135 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -161.222 Base-Backbone interact. energy: 0.110 local terms energy: -172.196226 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -52.654 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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -575.014280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.244707 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.002 local terms energy: -143.638383 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -571.973446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.250182 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.002 local terms energy: -141.257672 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -573.237763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316450 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.002 local terms energy: -149.795872 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -47.478 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -565.953892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159729 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.005 local terms energy: -148.488103 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -549.203800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.203800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.920446 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.003 local terms energy: -135.939541 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -540.346034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.346034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.771103 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.045 local terms energy: -135.280102 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -617.484036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.484036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.639147 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.000 local terms energy: -174.287178 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.828 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -598.765099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.765099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.944302 (E_RNA) where: Base-Base interactions energy: -441.612 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.002 local terms energy: -157.329974 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -591.304508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.304508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368527 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.239 local terms energy: -155.442003 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -586.902129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.902129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.009302 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.003 local terms energy: -145.791672 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -577.312570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.481333 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.032 local terms energy: -153.159053 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -582.162925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.352187 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.280 local terms energy: -162.879547 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.747 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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -560.030138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.030138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.541464 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.001 local terms energy: -143.181380 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -570.845787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105042 (E_RNA) where: Base-Base interactions energy: -426.985 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.003 local terms energy: -144.117105 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -524.051337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.051337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.441243 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.010 local terms energy: -126.421630 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -541.912134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.634753 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.325 local terms energy: -139.046216 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -606.104735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.146409 (E_RNA) where: Base-Base interactions energy: -449.560 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.004 local terms energy: -156.582349 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -48.067 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: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -593.180646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321994 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.006 local terms energy: -155.756300 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.948 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -589.382272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.660327 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.413 local terms energy: -156.287899 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -586.616766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713268 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.003 local terms energy: -153.368461 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -585.299587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.335809 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.007 local terms energy: -153.894653 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -575.969741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.320116 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.003 local terms energy: -144.579137 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -49.926 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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -568.800883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.927199 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -148.159214 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -558.987275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.987275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.072526 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.027 local terms energy: -141.474591 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.200 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -557.277428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724116 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.167 local terms energy: -134.204352 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -46.926 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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -532.059516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.059516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.418279 (E_RNA) where: Base-Base interactions energy: -398.360 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.041 local terms energy: -134.016550 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -45.316 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -612.923703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.923703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288246 (E_RNA) where: Base-Base interactions energy: -447.569 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.001 local terms energy: -165.718011 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.777 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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -592.154598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511974 (E_RNA) where: Base-Base interactions energy: -433.778 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.179 local terms energy: -158.649530 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -589.907314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.907314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531935 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.001 local terms energy: -161.139286 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -592.238972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.238972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517644 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.204 local terms energy: -160.971645 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -574.511264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685830 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.126 local terms energy: -143.699491 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.771 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -576.182725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485892 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.001 local terms energy: -150.188250 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -574.791169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.972269 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.011 local terms energy: -158.387537 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.432 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: 465 Temperature: 1.250000 Total energy: -563.075947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.422321 (E_RNA) where: Base-Base interactions energy: -410.830 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.017 local terms energy: -152.575464 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -554.538350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.538350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746470 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.607 local terms energy: -149.994017 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.011 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -544.101537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.101537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452782 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.015 local terms energy: -146.657342 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.902963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.902963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.123840 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.000 local terms energy: -164.464628 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -598.172886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.275622 (E_RNA) where: Base-Base interactions energy: -444.163 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.034 local terms energy: -154.640001 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -597.012785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262799 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.000 local terms energy: -165.028089 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -51.345 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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -592.090150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645636 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.001 local terms energy: -166.672141 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -585.023303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.023303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289440 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.000 local terms energy: -161.727712 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -569.638924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857495 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.001 local terms energy: -143.254327 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -570.695158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956388 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.002 local terms energy: -151.039255 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -572.531658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980080 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.001 local terms energy: -143.599095 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -561.357217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.357217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.973442 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.001 local terms energy: -142.526552 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.612 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -549.636408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.636408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.999010 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.002 local terms energy: -142.464252 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -610.835335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.835335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.025773 (E_RNA) where: Base-Base interactions energy: -447.702 where: short stacking energy: -174.867 Base-Backbone interact. energy: -0.123 local terms energy: -163.200787 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -51.283 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -604.901610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.901610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065082 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.002 local terms energy: -170.140623 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -51.062 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: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -592.010859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.010859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981479 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.003 local terms energy: -154.426321 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -594.423381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575458 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.001 local terms energy: -157.278489 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -582.451563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.451563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928917 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.008 local terms energy: -162.980788 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -565.714010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.977636 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.027 local terms energy: -149.235855 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -569.922485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.523350 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.241 local terms energy: -152.731644 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -558.949704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.949704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128502 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.000 local terms energy: -145.364332 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -547.869691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.869691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.203527 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.158 local terms energy: -129.346658 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -547.182647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.182647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682580 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.004 local terms energy: -131.499684 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -622.259587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.259587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.339075 (E_RNA) where: Base-Base interactions energy: -453.421 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.001 local terms energy: -168.917328 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -52.807 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: 468 Temperature: 0.950000 Total energy: -606.938535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127330 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.000 local terms energy: -165.509925 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -595.554163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.554163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.718517 (E_RNA) where: Base-Base interactions energy: -445.371 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.000 local terms energy: -151.095468 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -594.177737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.177737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594788 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.000 local terms energy: -165.044476 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -596.175077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.175077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341848 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.013 local terms energy: -163.599581 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -51.379 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -576.603224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.603224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891863 (E_RNA) where: Base-Base interactions energy: -421.998 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.221 local terms energy: -154.672456 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -51.191 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -574.796165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107401 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.149 local terms energy: -155.661332 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -575.812098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.812098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036302 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.046 local terms energy: -140.462425 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -549.669847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941266 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.163 local terms energy: -146.154580 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -541.560469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.560469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.750598 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.051 local terms energy: -141.374381 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -625.597862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.597862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.867046 (E_RNA) where: Base-Base interactions energy: -449.286 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.002 local terms energy: -176.579008 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -52.941 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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -600.692176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.692176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055826 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.003 local terms energy: -154.864992 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -51.479 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -599.252651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605782 (E_RNA) where: Base-Base interactions energy: -440.283 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.001 local terms energy: -159.322290 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -588.866907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.866907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105666 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.001 local terms energy: -157.489018 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -579.596482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.596482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961685 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.001 local terms energy: -147.986537 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.158 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: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -584.917358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.917358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049914 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.009 local terms energy: -151.035000 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.774 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: 469 Temperature: 1.200000 Total energy: -570.172912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801799 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.008 local terms energy: -149.624167 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -575.596613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.982041 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.006 local terms energy: -155.405990 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -553.987301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.987301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.197523 (E_RNA) where: Base-Base interactions energy: -427.342 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.089 local terms energy: -126.765941 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.250 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: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -539.515171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.515171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.773580 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.010 local terms energy: -128.058705 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -48.264 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: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -609.858122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.858122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036966 (E_RNA) where: Base-Base interactions energy: -444.406 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.085 local terms energy: -166.223398 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -604.803219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.803219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.186832 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.001 local terms energy: -165.650824 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.244 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: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -595.349832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.349832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.635145 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.001 local terms energy: -163.028719 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.712 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -598.909225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434764 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.008 local terms energy: -162.419738 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -49.999 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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -582.262886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513899 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.012 local terms energy: -154.562477 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.238 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: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -584.534413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.534413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.876497 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -154.085367 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -575.126734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370057 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.003 local terms energy: -148.404635 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.190 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: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -563.684787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060521 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.290 local terms energy: -148.367549 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -553.152180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.152180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387116 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.001 local terms energy: -133.257594 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -541.033253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.033253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504424 (E_RNA) where: Base-Base interactions energy: -400.030 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.061 local terms energy: -141.413012 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -615.831399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.831399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.980317 (E_RNA) where: Base-Base interactions energy: -448.505 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.004 local terms energy: -167.471521 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -601.930783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.116135 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.001 local terms energy: -157.791537 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -604.404278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.404278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668890 (E_RNA) where: Base-Base interactions energy: -442.807 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.000 local terms energy: -161.861094 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -595.267249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.267249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727500 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.002 local terms energy: -159.364020 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -577.488127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.864900 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.003 local terms energy: -153.667377 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.426 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: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -588.190250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.190250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416345 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.042 local terms energy: -157.754286 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -576.958798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389892 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.001 local terms energy: -154.311774 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -571.425510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.425510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685382 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.042 local terms energy: -146.282678 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -555.525581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.525581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.039637 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.003 local terms energy: -132.455175 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -10.726 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -551.759691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.145685 (E_RNA) where: Base-Base interactions energy: -408.555 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.002 local terms energy: -143.588271 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -604.654016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.654016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.991138 (E_RNA) where: Base-Base interactions energy: -444.090 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.001 local terms energy: -161.417432 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -603.678537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.678537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.894811 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.000 local terms energy: -165.953379 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -599.264679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.264679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.767013 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.289 local terms energy: -160.657140 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -51.738 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: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -598.372547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524240 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -173.116 Base-Backbone interact. energy: 2.422 local terms energy: -160.328536 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -48.465 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: 472 Temperature: 1.100000 Total energy: -579.829852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.829852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289018 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.138 local terms energy: -158.575129 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -577.146342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774330 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.001 local terms energy: -152.509623 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -566.279213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.476064 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.000 local terms energy: -150.866913 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -568.102377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872125 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.002 local terms energy: -148.244518 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.084 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: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -553.016232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.649985 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.159 local terms energy: -138.922147 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -558.508912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.508912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.563681 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.001 local terms energy: -143.950881 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -47.258 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: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -608.515993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.515993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.564355 (E_RNA) where: Base-Base interactions energy: -449.793 where: short stacking energy: -174.810 Base-Backbone interact. energy: -0.003 local terms energy: -158.879586 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -613.740486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.740486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.883243 (E_RNA) where: Base-Base interactions energy: -450.996 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.001 local terms energy: -162.886886 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.631 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -603.446502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.446502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.701348 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.016 local terms energy: -171.418153 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -588.352877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565052 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.000 local terms energy: -155.712858 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -592.361651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.519744 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.019 local terms energy: -157.122296 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -49.263 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: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -575.958636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.958636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.198127 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.004 local terms energy: -153.953790 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -572.364095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.854247 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.001 local terms energy: -143.502771 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -535.829887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.829887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251945 (E_RNA) where: Base-Base interactions energy: -402.137 where: short stacking energy: -149.604 Base-Backbone interact. energy: -0.001 local terms energy: -134.114532 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -550.133161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.133161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.292645 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.009 local terms energy: -135.908250 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -544.297396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.297396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.580322 (E_RNA) where: Base-Base interactions energy: -403.509 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.002 local terms energy: -141.069234 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.851 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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -612.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.294739 (E_RNA) where: Base-Base interactions energy: -446.470 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.163 local terms energy: -165.661487 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -603.552082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798650 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.043 local terms energy: -161.612673 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -598.196765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.196765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434756 (E_RNA) where: Base-Base interactions energy: -441.375 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.156 local terms energy: -156.903919 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.897 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: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -596.129451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.266038 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.003 local terms energy: -168.227751 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -51.416 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -568.681178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942894 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.002 local terms energy: -148.398369 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.264 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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -573.187768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.187768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484249 (E_RNA) where: Base-Base interactions energy: -412.430 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.160 local terms energy: -160.894391 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.908 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -576.825175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005102 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.280 local terms energy: -149.511615 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -50.608 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: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -550.240939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.240939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788813 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.161 local terms energy: -143.578013 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -553.988959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.988959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.416748 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.002 local terms energy: -144.685551 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -539.640110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417602 (E_RNA) where: Base-Base interactions energy: -400.993 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.002 local terms energy: -139.422800 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -609.020122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.020122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.388924 (E_RNA) where: Base-Base interactions energy: -439.552 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.156 local terms energy: -169.680741 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -615.045335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.045335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.239711 (E_RNA) where: Base-Base interactions energy: -443.613 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.000 local terms energy: -171.845504 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -609.060319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.060319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390551 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.002 local terms energy: -164.669402 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -51.806 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: 475 Temperature: 1.050000 Total energy: -597.376368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.376368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.742343 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.000 local terms energy: -157.558974 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.448 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: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -582.089707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286977 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -169.267 Base-Backbone interact. energy: 0.507 local terms energy: -148.664823 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -596.365939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.365939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.647848 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.211 local terms energy: -168.881803 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -573.348805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.348805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.444351 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.001 local terms energy: -153.222497 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.286 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: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -560.081443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431472 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.004 local terms energy: -134.960500 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -566.775551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.041627 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.001 local terms energy: -144.333021 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -540.453173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.453173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.913684 (E_RNA) where: Base-Base interactions energy: -405.116 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.006 local terms energy: -135.792239 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -608.424220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.424220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.537364 (E_RNA) where: Base-Base interactions energy: -448.655 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.001 local terms energy: -160.370259 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -614.283596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.283596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.397171 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.002 local terms energy: -176.841649 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -52.669 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -598.988265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228499 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.001 local terms energy: -167.309902 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -49.673 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: 476 Temperature: 1.050000 Total energy: -592.032534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452620 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.006 local terms energy: -155.206710 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.224 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -597.259551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.259551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499679 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.001 local terms energy: -155.273720 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -568.772595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.772595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113415 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.001 local terms energy: -149.606150 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -565.998807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.998807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.473978 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.059 local terms energy: -143.952163 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -563.871416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.296611 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.001 local terms energy: -148.639217 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -547.178625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.372511 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.002 local terms energy: -134.192916 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -548.379604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.801968 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.003 local terms energy: -140.231543 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -614.107409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.107409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553419 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.001 local terms energy: -174.048768 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -51.955 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -607.451751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.610875 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -172.350 Base-Backbone interact. energy: -0.001 local terms energy: -167.192935 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.581 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -598.902998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.902998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474053 (E_RNA) where: Base-Base interactions energy: -443.140 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.047 local terms energy: -156.286542 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -50.592 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -594.979830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.979830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080325 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.001 local terms energy: -155.571476 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -589.855343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008965 (E_RNA) where: Base-Base interactions energy: -434.498 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.003 local terms energy: -155.508363 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -572.609213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.722201 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.001 local terms energy: -143.220883 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -579.616263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.616263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931781 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.064 local terms energy: -154.266544 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.818 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: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -547.386939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.386939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.794891 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.007 local terms energy: -135.969171 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -553.903495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.020560 (E_RNA) where: Base-Base interactions energy: -410.621 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.031 local terms energy: -143.671366 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -555.559500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.559500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890222 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.002 local terms energy: -146.106927 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -613.702102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.702102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.038821 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.128 local terms energy: -168.811259 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.179 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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -613.820454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.820454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.082791 (E_RNA) where: Base-Base interactions energy: -446.928 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.001 local terms energy: -167.153451 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -596.563473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.563473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.004478 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.143 local terms energy: -158.379155 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -51.566 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -597.479572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748125 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.813 local terms energy: -167.247417 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -50.253 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: 478 Temperature: 1.100000 Total energy: -600.947679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.947679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039788 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.000 local terms energy: -160.727574 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -582.521420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.521420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653025 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.003 local terms energy: -150.866778 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.363 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: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -571.510944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.510944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414539 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -166.851 Base-Backbone interact. energy: 0.135 local terms energy: -150.800379 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -553.956551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.956551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112701 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.008 local terms energy: -139.059530 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -557.850949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195086 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.005 local terms energy: -141.846032 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -545.696278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.696278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.937187 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.002 local terms energy: -132.817427 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -608.053526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.053526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275544 (E_RNA) where: Base-Base interactions energy: -446.141 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.001 local terms energy: -162.134145 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.541 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: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -608.243390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.565144 (E_RNA) where: Base-Base interactions energy: -447.233 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.122 local terms energy: -161.209731 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -51.046 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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -601.465614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.465614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.522779 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.001 local terms energy: -164.895549 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -590.449886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602725 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.041 local terms energy: -154.543428 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -582.506018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.862444 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.363 local terms energy: -153.162033 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.680 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -576.978062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.978062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.370107 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.001 local terms energy: -156.086154 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.593 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: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -575.593507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929245 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.001 local terms energy: -150.297312 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -567.094111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.094111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.469170 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -167.700 Base-Backbone interact. energy: 0.125 local terms energy: -139.325126 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -552.711233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.711233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.439582 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.634 local terms energy: -145.580276 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.942 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: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -564.585242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488883 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.008 local terms energy: -157.002393 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -606.704241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.704241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.788599 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.000 local terms energy: -164.033086 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -605.085350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.085350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200326 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.000 local terms energy: -164.086883 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -48.782 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: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -589.560346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.877205 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.017 local terms energy: -156.436826 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -594.800647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.800647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.105987 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.016 local terms energy: -163.740471 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -47.841 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -587.880613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113119 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.001 local terms energy: -168.916541 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.759 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: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -579.058518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.058518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575676 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.009 local terms energy: -149.677970 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -567.281687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.281687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408919 (E_RNA) where: Base-Base interactions energy: -419.040 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.001 local terms energy: -148.791931 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -555.920637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.920637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.103804 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.199 local terms energy: -140.831705 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -586.877376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.877376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150172 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.166 local terms energy: -151.469405 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -549.996305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.996305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.494456 (E_RNA) where: Base-Base interactions energy: -406.906 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.245 local terms energy: -143.343459 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -614.452741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.452741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.721379 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.000 local terms energy: -171.893819 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -52.855 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: 481 Temperature: 0.950000 Total energy: -600.257391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.257391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.774436 (E_RNA) where: Base-Base interactions energy: -443.375 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.001 local terms energy: -157.398468 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -598.878533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.878533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.294559 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.240 local terms energy: -158.348076 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -49.634 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: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -596.743551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.743551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924757 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.002 local terms energy: -156.644092 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -591.358943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.710036 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.004 local terms energy: -164.339478 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -563.598450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.968603 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.007 local terms energy: -139.857439 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.545 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: 481 Temperature: 1.200000 Total energy: -561.739214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.466314 (E_RNA) where: Base-Base interactions energy: -407.897 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.418 local terms energy: -154.152115 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -564.294125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641245 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.009 local terms energy: -148.186809 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -552.634469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.634469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.806897 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.003 local terms energy: -129.468465 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -44.769 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: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -550.873322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.873322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333267 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.077 local terms energy: -139.579162 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -610.333020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.333020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.606210 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.005 local terms energy: -166.357904 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -603.150030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.150030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.402956 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.000 local terms energy: -170.071115 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -52.046 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -616.672245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.672245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.111126 (E_RNA) where: Base-Base interactions energy: -448.610 where: short stacking energy: -177.306 Base-Backbone interact. energy: -0.001 local terms energy: -168.500961 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -588.520179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.520179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766128 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.240 local terms energy: -161.111004 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -47.611 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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -594.839124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.947651 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -174.293 Base-Backbone interact. energy: -0.000 local terms energy: -152.980373 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -560.727347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.727347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.975318 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.002 local terms energy: -142.056456 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -578.183118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528415 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.009 local terms energy: -149.269639 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -577.298759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.298759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348904 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.000 local terms energy: -153.091450 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -51.279 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -552.257613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093550 (E_RNA) where: Base-Base interactions energy: -413.154 where: short stacking energy: -159.748 Base-Backbone interact. energy: 0.155 local terms energy: -140.094141 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.571 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -552.515565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.515565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.950985 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.001 local terms energy: -132.797508 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.012 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: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -613.408515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.408515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.617548 (E_RNA) where: Base-Base interactions energy: -446.032 where: short stacking energy: -174.910 Base-Backbone interact. energy: -0.004 local terms energy: -167.581701 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.780 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: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -607.696952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.891438 (E_RNA) where: Base-Base interactions energy: -441.155 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.000 local terms energy: -166.736153 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -50.680 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: 483 Temperature: 1.000000 Total energy: -598.437449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.437449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679484 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.000 local terms energy: -163.371851 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -585.568178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.736003 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.000 local terms energy: -156.031827 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -584.679375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.679375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843840 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.003 local terms energy: -157.902630 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -47.850 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: 483 Temperature: 1.150000 Total energy: -577.628453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.628453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.186522 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.612 local terms energy: -156.452763 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -543.115368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.115368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.098663 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.300 local terms energy: -125.151409 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -562.976679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.976679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393891 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.045 local terms energy: -140.263932 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -49.801 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: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -560.026371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518811 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.003 local terms energy: -142.577402 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -46.255 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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -556.578575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.578575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.048853 (E_RNA) where: Base-Base interactions energy: -412.328 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.001 local terms energy: -144.719620 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -615.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.962438 (E_RNA) where: Base-Base interactions energy: -447.708 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.000 local terms energy: -168.253807 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.377 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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -606.116149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.116149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.313134 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.001 local terms energy: -161.841478 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -598.348774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.348774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.380678 (E_RNA) where: Base-Base interactions energy: -446.295 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.001 local terms energy: -152.085361 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -591.707557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.945926 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.000 local terms energy: -162.900897 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -587.652630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.652630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.782440 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.001 local terms energy: -150.268941 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -47.847 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: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -573.381149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.381149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816514 (E_RNA) where: Base-Base interactions energy: -419.560 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.010 local terms energy: -154.246978 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -562.823758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.823758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.645616 (E_RNA) where: Base-Base interactions energy: -416.043 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.002 local terms energy: -147.600716 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -539.450767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.603453 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.225 local terms energy: -130.517974 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -547.387129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.387129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849724 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.290 local terms energy: -137.578386 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -552.531637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.531637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093279 (E_RNA) where: Base-Base interactions energy: -407.854 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.000 local terms energy: -145.238726 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -608.813296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.813296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.103669 (E_RNA) where: Base-Base interactions energy: -441.377 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.160 local terms energy: -167.567001 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -604.783210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.783210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.214151 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.169 local terms energy: -168.462596 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -590.936332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.346831 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.011 local terms energy: -147.851542 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -591.147040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461263 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.000 local terms energy: -148.743663 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -590.085890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269087 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.001 local terms energy: -165.797104 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -581.208057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627129 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.001 local terms energy: -149.113334 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -572.666239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.666239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312477 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.164 local terms energy: -155.089195 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -559.656076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469305 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.200 local terms energy: -145.055471 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -533.057451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.057451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735795 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.019 local terms energy: -138.150858 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -543.792710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408150 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.002 local terms energy: -134.544492 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -46.907 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: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -612.544572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.544572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.817410 (E_RNA) where: Base-Base interactions energy: -444.008 where: short stacking energy: -176.473 Base-Backbone interact. energy: -0.003 local terms energy: -168.806607 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -597.215414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.215414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.564549 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.003 local terms energy: -161.053491 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -601.353926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.353926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.955624 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.000 local terms energy: -174.145683 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -593.370596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.370596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755930 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.001 local terms energy: -161.544229 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -579.644957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956807 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.000 local terms energy: -157.523424 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.043 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: 486 Temperature: 1.150000 Total energy: -582.612276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.044100 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.001 local terms energy: -152.866412 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -556.117466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.117466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.779525 (E_RNA) where: Base-Base interactions energy: -405.431 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.004 local terms energy: -151.344656 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -46.047 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -561.199538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.199538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522542 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.004 local terms energy: -145.445585 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -540.781785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.781785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.271330 (E_RNA) where: Base-Base interactions energy: -414.841 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.000 local terms energy: -126.430159 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -527.380209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.380209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.611849 (E_RNA) where: Base-Base interactions energy: -406.123 where: short stacking energy: -146.926 Base-Backbone interact. energy: -0.002 local terms energy: -121.712668 where: bonds (distance) C4'-P energy: -7.771 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -614.561963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.561963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.738195 (E_RNA) where: Base-Base interactions energy: -451.073 where: short stacking energy: -174.456 Base-Backbone interact. energy: 2.264 local terms energy: -165.929119 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -50.430 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: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -599.010822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.346127 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.003 local terms energy: -163.371459 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -596.795359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.795359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236136 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.010 local terms energy: -160.196715 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -50.278 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: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -596.937785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.937785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.014990 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.000 local terms energy: -158.037488 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -592.108171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.108171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.785060 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.122 local terms energy: -164.650340 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -49.220 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: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -573.231143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.231143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.422382 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.001 local terms energy: -143.876496 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.002 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -543.732683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.496357 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.010 local terms energy: -135.498181 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -559.650357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.650357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.999201 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.007 local terms energy: -135.260577 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -555.497172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.236948 (E_RNA) where: Base-Base interactions energy: -416.437 where: short stacking energy: -155.210 Base-Backbone interact. energy: 0.629 local terms energy: -140.428698 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -46.569 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: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -523.918198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.918198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.282364 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.217 local terms energy: -129.338893 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -612.465248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.465248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.590856 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.002 local terms energy: -168.810528 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -52.012 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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -605.618328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751146 (E_RNA) where: Base-Base interactions energy: -445.801 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.002 local terms energy: -159.947972 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.003 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: 488 Temperature: 1.000000 Total energy: -599.098384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604898 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.122 local terms energy: -163.121132 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -610.076526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.076526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.291882 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.000 local terms energy: -171.266756 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -50.963 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -582.294007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.294007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905474 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.000 local terms energy: -161.724435 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -581.087206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.352327 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.123 local terms energy: -156.998422 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -47.573 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: 488 Temperature: 1.200000 Total energy: -570.831273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.831273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.164021 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.007 local terms energy: -147.415303 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -546.819210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.819210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.142368 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.077 local terms energy: -135.251086 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -544.838503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227169 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.000 local terms energy: -134.032438 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -546.032484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.032484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.424909 (E_RNA) where: Base-Base interactions energy: -413.007 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.018 local terms energy: -133.400129 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -47.745 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -616.024898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.024898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.062147 (E_RNA) where: Base-Base interactions energy: -450.614 where: short stacking energy: -176.807 Base-Backbone interact. energy: -0.001 local terms energy: -165.446775 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.334 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: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -607.351345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.441510 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.001 local terms energy: -166.458152 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -603.011912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.256697 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.166 local terms energy: -168.013166 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -52.984 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -592.750837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904153 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.007 local terms energy: -154.199262 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -588.090329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.090329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.329178 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.001 local terms energy: -159.249086 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -575.214921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.428555 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.001 local terms energy: -152.963369 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.609 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: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -579.366979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580207 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.000 local terms energy: -159.365417 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -565.532236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.532236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607437 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.003 local terms energy: -147.312560 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -532.710183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946753 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.004 local terms energy: -117.787853 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -541.550020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.550020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.221882 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.073 local terms energy: -129.267971 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -618.366754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.366754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.469485 (E_RNA) where: Base-Base interactions energy: -450.424 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.017 local terms energy: -168.028945 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.071 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: 490 Temperature: 0.950000 Total energy: -608.183653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.183653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419594 (E_RNA) where: Base-Base interactions energy: -442.746 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.002 local terms energy: -165.671439 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -594.067719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.067719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282465 (E_RNA) where: Base-Base interactions energy: -439.696 where: short stacking energy: -175.879 Base-Backbone interact. energy: -0.008 local terms energy: -154.579017 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.966 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -597.548846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.548846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770770 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.004 local terms energy: -153.605802 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.320 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: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -584.990317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.990317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346834 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -166.323 Base-Backbone interact. energy: 1.726 local terms energy: -152.459833 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.332 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: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -566.931568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.931568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.036844 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.009 local terms energy: -149.586974 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -570.796832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215844 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.001 local terms energy: -148.439637 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -574.974578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.376341 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.000 local terms energy: -152.222381 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -554.450245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.450245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.180547 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.163 local terms energy: -139.748554 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -531.084454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.084454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.315433 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.575 local terms energy: -122.965907 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -613.273876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.273876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.314405 (E_RNA) where: Base-Base interactions energy: -447.645 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.006 local terms energy: -165.663539 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -608.924109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.924109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.080880 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.001 local terms energy: -168.862023 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -51.718 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: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -602.188737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.188737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.561048 (E_RNA) where: Base-Base interactions energy: -434.351 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.006 local terms energy: -168.204574 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -583.410856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.410856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727728 (E_RNA) where: Base-Base interactions energy: -429.737 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.174 local terms energy: -153.816464 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -49.859 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: 491 Temperature: 1.100000 Total energy: -587.863388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.863388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383689 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.001 local terms energy: -157.290666 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.549 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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -569.569025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.569025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164163 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.253 local terms energy: -143.162987 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -566.097508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366980 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.250 local terms energy: -145.089478 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -556.454414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.454414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.821289 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.004 local terms energy: -144.451823 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -566.562048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262681 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -152.620281 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -538.220360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.220360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.090440 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.292 local terms energy: -135.286003 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -610.201011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.201011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.336989 (E_RNA) where: Base-Base interactions energy: -442.826 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.001 local terms energy: -167.509638 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -596.362439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.786573 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.046 local terms energy: -163.409032 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -52.006 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -592.634039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.634039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896838 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.009 local terms energy: -162.891330 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -596.822659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.822659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951829 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.001 local terms energy: -161.425335 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -52.434 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: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -596.573878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.781916 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.001 local terms energy: -154.697196 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.546 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: 492 Temperature: 1.150000 Total energy: -586.092606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.092606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763593 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.011 local terms energy: -158.529705 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -576.652482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.652482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.777700 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.291 local terms energy: -146.803067 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -564.577786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.577786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.378005 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.285 local terms energy: -145.610344 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.484 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: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -558.238280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291170 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.002 local terms energy: -148.689869 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.097 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: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -540.107094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.107094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.809756 (E_RNA) where: Base-Base interactions energy: -405.255 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.002 local terms energy: -136.774235 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -611.894277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.894277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.123953 (E_RNA) where: Base-Base interactions energy: -449.421 where: short stacking energy: -173.740 Base-Backbone interact. energy: -0.000 local terms energy: -162.702605 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -593.895061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035993 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.001 local terms energy: -150.250973 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.865 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: 493 Temperature: 1.000000 Total energy: -601.665272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.665272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065130 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.001 local terms energy: -169.378778 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -595.224418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378692 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.005 local terms energy: -161.686197 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.102 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -594.369567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.369567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659694 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.143 local terms energy: -159.744536 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -580.035983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115572 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.002 local terms energy: -153.318182 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -571.109571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.109571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.477099 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.000 local terms energy: -139.436754 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -563.821918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.821918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264008 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -166.232 Base-Backbone interact. energy: 0.554 local terms energy: -145.547348 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -564.576389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.576389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.703192 (E_RNA) where: Base-Base interactions energy: -413.786 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.013 local terms energy: -150.904637 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.767 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -548.583334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.583334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.582444 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.012 local terms energy: -142.080442 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -606.186868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.186868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509088 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.002 local terms energy: -170.060734 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -51.536 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: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -604.779951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.779951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.898482 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.001 local terms energy: -165.040056 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.901 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -595.483782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792750 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.002 local terms energy: -161.881436 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -602.844679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.932973 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.001 local terms energy: -162.542503 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -52.313 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -582.438585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.438585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560770 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.003 local terms energy: -149.142890 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -572.553356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.553356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828069 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.043 local terms energy: -149.056760 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -51.245 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -558.165148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.165148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.694721 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.019 local terms energy: -139.985109 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -559.256006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.256006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.494329 (E_RNA) where: Base-Base interactions energy: -419.872 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.003 local terms energy: -139.619265 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -49.207 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: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -554.070324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.070324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.522365 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -150.218 Base-Backbone interact. energy: 0.013 local terms energy: -152.936446 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -554.587234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.108697 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.002 local terms energy: -135.213034 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -608.236680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.236680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460454 (E_RNA) where: Base-Base interactions energy: -453.984 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.001 local terms energy: -154.475679 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -51.881 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: 495 Temperature: 0.950000 Total energy: -598.974307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.974307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.125361 (E_RNA) where: Base-Base interactions energy: -437.873 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.001 local terms energy: -161.251668 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -51.702 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: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -602.964255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.964255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.154955 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.002 local terms energy: -162.214096 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -592.207094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.207094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.359648 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.020 local terms energy: -163.102702 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -588.021535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304214 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.002 local terms energy: -162.215314 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -48.552 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: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -575.954114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.954114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.196108 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.040 local terms energy: -143.023391 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.996 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: 495 Temperature: 1.200000 Total energy: -561.786761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.786761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.280192 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -151.361 Base-Backbone interact. energy: 0.044 local terms energy: -151.051552 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -568.794420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.794420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186166 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.004 local terms energy: -155.095738 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -568.543169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837145 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -158.849 Base-Backbone interact. energy: 1.542 local terms energy: -151.745494 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -535.514303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.514303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.093235 (E_RNA) where: Base-Base interactions energy: -402.983 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.125 local terms energy: -132.985835 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -40.316 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: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -609.327041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.327041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.452624 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.005 local terms energy: -167.719077 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.572 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: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -599.715206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.715206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.093698 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.575 local terms energy: -166.551557 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.437 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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -596.380978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616199 (E_RNA) where: Base-Base interactions energy: -439.564 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.001 local terms energy: -157.051704 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -592.527271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.732650 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.005 local terms energy: -157.353052 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -581.634379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.634379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.964968 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.007 local terms energy: -156.172090 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -582.409539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.009220 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.157 local terms energy: -152.213829 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.142 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: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -571.547980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.547980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.605860 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.008 local terms energy: -154.473883 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -557.884381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.884381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.334666 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.047 local terms energy: -142.355409 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -562.217067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.768665 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.019 local terms energy: -148.745182 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -48.467 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -556.197862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.197862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988837 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.529 local terms energy: -141.714915 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -49.322 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: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -610.168045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.168045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.386519 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.448 local terms energy: -167.106537 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -604.037859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.165176 (E_RNA) where: Base-Base interactions energy: -447.879 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.003 local terms energy: -156.283056 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -597.683921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.683921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.110887 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -174.529 Base-Backbone interact. energy: -0.006 local terms energy: -154.775664 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -586.433927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467761 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.002 local terms energy: -152.833158 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.759 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: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -581.194507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.293358 (E_RNA) where: Base-Base interactions energy: -430.050 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.009 local terms energy: -151.233976 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -48.355 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -570.751339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.751339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.912264 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.004 local terms energy: -147.464716 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -577.251242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107531 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.002 local terms energy: -148.989421 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -545.381069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.381069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.583104 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.004 local terms energy: -124.547502 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -553.869618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.869618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.341727 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.001 local terms energy: -139.509329 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -557.748928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.105482 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -165.627 Base-Backbone interact. energy: 1.860 local terms energy: -135.921476 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -611.093606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.093606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.321878 (E_RNA) where: Base-Base interactions energy: -451.402 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.000 local terms energy: -159.919674 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -606.707310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.934081 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -175.704 Base-Backbone interact. energy: -0.292 local terms energy: -165.861992 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -597.147897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.147897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517917 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.000 local terms energy: -163.692901 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -592.427666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.701550 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.008 local terms energy: -159.268838 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -572.789460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.789460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333443 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -166.341 Base-Backbone interact. energy: 0.068 local terms energy: -148.850306 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -586.979343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167485 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.001 local terms energy: -156.826446 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.756 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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -568.403424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.121044 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.332 local terms energy: -154.315121 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -530.927587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.927587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.407340 (E_RNA) where: Base-Base interactions energy: -395.931 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.592 local terms energy: -134.884854 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -554.066458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.066458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332935 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.006 local terms energy: -153.359310 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -545.736039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.999613 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.259 local terms energy: -127.488001 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -612.363022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.728120 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.000 local terms energy: -171.172702 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -608.473584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.473584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.724273 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.002 local terms energy: -170.253497 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -601.458112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.458112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671692 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.000 local terms energy: -163.102101 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.432 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: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -573.037668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.037668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.261927 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.001 local terms energy: -147.236958 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -578.329313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.329313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.654469 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.002 local terms energy: -158.280855 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -579.840126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417761 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.001 local terms energy: -157.004566 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -575.939929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.939929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.187877 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.001 local terms energy: -149.153168 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -549.591519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.846483 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.010 local terms energy: -130.443793 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -537.352619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.352619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838278 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.159 local terms energy: -140.597149 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -540.416889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.416889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.858741 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.001 local terms energy: -142.353623 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -612.275775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.275775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.317604 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.000 local terms energy: -167.351432 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -51.279 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: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -607.430930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.430930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.538706 (E_RNA) where: Base-Base interactions energy: -443.153 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.004 local terms energy: -164.381440 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -574.241892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.241892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586888 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.128 local terms energy: -154.399601 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -588.180296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.180296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.436782 (E_RNA) where: Base-Base interactions energy: -440.920 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.002 local terms energy: -147.515156 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -583.044742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143911 (E_RNA) where: Base-Base interactions energy: -422.777 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.574 local terms energy: -159.792696 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.552 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: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -573.995163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130797 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.213 local terms energy: -146.714661 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.894 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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -572.988879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.988879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520765 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.000 local terms energy: -141.035839 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.755 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: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -556.048248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.208233 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.001 local terms energy: -135.703562 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -554.052805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.052805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.615443 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -156.571 Base-Backbone interact. energy: -0.001 local terms energy: -144.048333 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -536.653001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.653001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.046201 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.003 local terms energy: -111.951207 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -612.047153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.047153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331530 (E_RNA) where: Base-Base interactions energy: -450.681 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.000 local terms energy: -161.650293 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -585.857078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929762 (E_RNA) where: Base-Base interactions energy: -437.741 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.011 local terms energy: -149.358480 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -602.327810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.620328 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.010 local terms energy: -164.323240 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.821 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: 501 Temperature: 1.050000 Total energy: -593.350831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605371 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.002 local terms energy: -163.266510 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -587.710228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.710228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.903232 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.009 local terms energy: -155.158605 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -578.315733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.315733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530493 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.000 local terms energy: -156.857989 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -51.277 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: 501 Temperature: 1.200000 Total energy: -566.690442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.690442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.234477 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.011 local terms energy: -152.195060 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -564.347064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.347064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062337 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.002 local terms energy: -148.167546 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -561.507400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860530 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.000 local terms energy: -156.291775 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -543.196059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.196059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.755139 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.002 local terms energy: -136.296251 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.417 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13910299 moves confirmed later: 14109390 all moves confirmed: 28019689 percent of confirmed moves: 3.502461 current total energy: -583.120746 recalc. total energy: -583.120746 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13807280 moves confirmed later: 13991853 all moves confirmed: 27799133 percent of confirmed moves: 3.474892 current total energy: -564.528927 recalc. total energy: -564.528927 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13688078 moves confirmed later: 13879222 all moves confirmed: 27567300 percent of confirmed moves: 3.445912 current total energy: -568.454909 recalc. total energy: -568.454909 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14956998 moves confirmed later: 15163188 all moves confirmed: 30120186 percent of confirmed moves: 3.765023 current total energy: -551.530057 recalc. total energy: -551.530057 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13652396 moves confirmed later: 13840421 all moves confirmed: 27492817 percent of confirmed moves: 3.436602 current total energy: -529.484066 recalc. total energy: -529.484066 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13770042 moves confirmed later: 13965243 all moves confirmed: 27735285 percent of confirmed moves: 3.466911 current total energy: -508.803999 recalc. total energy: -508.803999 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13987388 moves confirmed later: 14186041 all moves confirmed: 28173429 percent of confirmed moves: 3.521679 current total energy: -521.988730 recalc. total energy: -521.988730 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13770805 moves confirmed later: 13961436 all moves confirmed: 27732241 percent of confirmed moves: 3.466530 current total energy: -499.655480 recalc. total energy: -499.655480 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14353688 moves confirmed later: 14552130 all moves confirmed: 28905818 percent of confirmed moves: 3.613227 current total energy: -486.124532 recalc. total energy: -486.124532 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13692129 moves confirmed later: 13886357 all moves confirmed: 27578486 percent of confirmed moves: 3.447311 current total energy: -491.045620 recalc. total energy: -491.045620 out arg RESULTS//1/ID_60-a776c2b1_01 Time of doing 8000000 iterations: 6347.410 seconds